3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid

C99H83FO22 — CID 170389550

IUPAC3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)C(c2ccccc2OC)C1C(=O)Oc1cc(-c2ccc(C3C(C(=O)O)C(c4ccccc4OC)C3C(O)Oc3cc(-c4ccc5c(c4)OCO5)cc(-c4ccc(OC)c([C@@H]5C(C(=O)Oc6cccc(-c7ccc(F)cc7)c6)[C@@H](c6ccccc6OC)[C@H]5C(=O)O)c4)c3)c(OC)c2)cc(-c2cccc3c2OCCO3)c1
InChIInChI=1S/C99H83FO22/c1-110-72-24-11-7-19-66(72)81-87(94(101)102)82(67-20-8-12-25-73(67)111-2)90(81)98(108)122-64-46-59(42-60(47-64)65-23-16-28-78-93(65)117-40-39-116-78)55-31-36-70(79(49-55)115-6)85-88(95(103)104)83(68-21-9-13-26-74(68)112-3)91(85)99(109)121-63-44-57(41-58(45-63)56-33-38-77-80(50-56)119-51-118-77)54-32-37-76(114-5)71(48-54)86-89(96(105)106)84(69-22-10-14-27-75(69)113-4)92(86)97(107)120-62-18-15-17-53(43-62)52-29-34-61(100)35-30-52/h7-38,41-50,81-92,99,109H,39-40,51H2,1-6H3,(H,101,102)(H,103,104)(H,105,106)/t81?,82?,83?,84-,85?,86-,87?,88?,89+,90?,91?,92?,99?/m0/s1
InChIKeyFHQAXTHAGCHDMV-FXORHBBHSA-N
MW1643.73 g/mol
LogP17.91
Rot. Bonds27

About 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid

3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 170389550) has the molecular formula C99H83FO22 and a molecular weight of 1643.73 g/mol. Its IUPAC name is 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID170389550
Molecular FormulaC99H83FO22
Molecular Weight1643.73 g/mol
Exact Mass1642.54
IUPAC Name3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)C(c2ccccc2OC)C1C(=O)Oc1cc(-c2ccc(C3C(C(=O)O)C(c4ccccc4OC)C3C(O)Oc3cc(-c4ccc5c(c4)OCO5)cc(-c4ccc(OC)c([C@@H]5C(C(=O)Oc6cccc(-c7ccc(F)cc7)c6)[C@@H](c6ccccc6OC)[C@H]5C(=O)O)c4)c3)c(OC)c2)cc(-c2cccc3c2OCCO3)c1
InChIInChI=1S/C99H83FO22/c1-110-72-24-11-7-19-66(72)81-87(94(101)102)82(67-20-8-12-25-73(67)111-2)90(81)98(108)122-64-46-59(42-60(47-64)65-23-16-28-78-93(65)117-40-39-116-78)55-31-36-70(79(49-55)115-6)85-88(95(103)104)83(68-21-9-13-26-74(68)112-3)91(85)99(109)121-63-44-57(41-58(45-63)56-33-38-77-80(50-56)119-51-118-77)54-32-37-76(114-5)71(48-54)86-89(96(105)106)84(69-22-10-14-27-75(69)113-4)92(86)97(107)120-62-18-15-17-53(43-62)52-29-34-61(100)35-30-52/h7-38,41-50,81-92,99,109H,39-40,51H2,1-6H3,(H,101,102)(H,103,104)(H,105,106)/t81?,82?,83?,84-,85?,86-,87?,88?,89+,90?,91?,92?,99?/m0/s1
InChIKeyFHQAXTHAGCHDMV-FXORHBBHSA-N
XLogP17.91
TPSA286.26 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.73
LogP ≤ 517.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 163249805
(2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 167007110
(2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 163249776
trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
CID 167007858
2,3-dihydro-1,4-benzodioxin-5-yl-(5-fluoro-2-methoxyphenyl)methanone
CID 105125143
N-(1,3-benzodioxol-5-yl)-2-methoxy-5-phenylbenzamide
CID 110426304
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]propanamide
CID 95188787
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 170389022
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
CID 61036848
7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 170389550) is 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1ccccc1C1C(C(=O)O)C(c2ccccc2OC)C1C(=O)Oc1cc(-c2ccc(C3C(C(=O)O)C(c4ccccc4OC)C3C(O)Oc3cc(-c4ccc5c(c4)OCO5)cc(-c4ccc(OC)c([C@@H]5C(C(=O)Oc6cccc(-c7ccc(F)cc7)c6)[C@@H](c6ccccc6OC)[C@H]5C(=O)O)c4)c3)c(OC)c2)cc(-c2cccc3c2OCCO3)c1.
What is the InChIKey of 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is FHQAXTHAGCHDMV-FXORHBBHSA-N. The full InChI is InChI=1S/C99H83FO22/c1-110-72-24-11-7-19-66(72)81-87(94(101)102)82(67-20-8-12-25-73(67)111-2)90(81)98(108)122-64-46-59(42-60(47-64)65-23-16-28-78-93(65)117-40-39-116-78)55-31-36-70(79(49-55)115-6)85-88(95(103)104)83(68-21-9-13-26-74(68)112-3)91(85)99(109)121-63-44-57(41-58(45-63)56-33-38-77-80(50-56)119-51-118-77)54-32-37-76(114-5)71(48-54)86-89(96(105)106)84(69-22-10-14-27-75(69)113-4)92(86)97(107)120-62-18-15-17-53(43-62)52-29-34-61(100)35-30-52/h7-38,41-50,81-92,99,109H,39-40,51H2,1-6H3,(H,101,102)(H,103,104)(H,105,106)/t81?,82?,83?,84-,85?,86-,87?,88?,89+,90?,91?,92?,99?/m0/s1.
What are the key properties of 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 1643.73 g/mol, XLogP of 17.91, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 170389550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).