(1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol

C33H37FO4 — CID 89149259

IUPAC(1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol
SMILESC=CC(C)(C)[C@@H](O)c1cc(COc2ccc3c(c2)[C@H]([C@@H](C)C(=C)O)CC3)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C33H37FO4/c1-7-33(4,5)32(36)30-16-22(8-13-27(30)29-17-24(37-6)12-15-31(29)34)19-38-25-11-9-23-10-14-26(28(23)18-25)20(2)21(3)35/h7-9,11-13,15-18,20,26,32,35-36H,1,3,10,14,19H2,2,4-6H3/t20-,26-,32-/m0/s1
InChIKeyPZMBJTPHQOHBAM-CBIWSTFNSA-N
MW516.65 g/mol
LogP8.06
Rot. Bonds10

About (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol

(1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol (PubChem CID 89149259) has the molecular formula C33H37FO4 and a molecular weight of 516.65 g/mol. Its IUPAC name is (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol
PubChem CID89149259
Molecular FormulaC33H37FO4
Molecular Weight516.65 g/mol
Exact Mass516.27
IUPAC Name(1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol
SMILESC=CC(C)(C)[C@@H](O)c1cc(COc2ccc3c(c2)[C@H]([C@@H](C)C(=C)O)CC3)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C33H37FO4/c1-7-33(4,5)32(36)30-16-22(8-13-27(30)29-17-24(37-6)12-15-31(29)34)19-38-25-11-9-23-10-14-26(28(23)18-25)20(2)21(3)35/h7-9,11-13,15-18,20,26,32,35-36H,1,3,10,14,19H2,2,4-6H3/t20-,26-,32-/m0/s1
InChIKeyPZMBJTPHQOHBAM-CBIWSTFNSA-N
XLogP8.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol with MolForge

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Related Compounds

(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 59590929
CID 161421719
CID 161421719
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590839
2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 143977576
(1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
CID 88914926
2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
CID 68632168
2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
CID 70970436
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
(1'R,4R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 67361032
2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 143977315
(3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 67431649

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol?
The IUPAC name of (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol (CID 89149259) is (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol.
What is the SMILES notation for (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol?
The canonical SMILES for (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol is C=CC(C)(C)[C@@H](O)c1cc(COc2ccc3c(c2)[C@H]([C@@H](C)C(=C)O)CC3)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol?
The InChIKey is PZMBJTPHQOHBAM-CBIWSTFNSA-N. The full InChI is InChI=1S/C33H37FO4/c1-7-33(4,5)32(36)30-16-22(8-13-27(30)29-17-24(37-6)12-15-31(29)34)19-38-25-11-9-23-10-14-26(28(23)18-25)20(2)21(3)35/h7-9,11-13,15-18,20,26,32,35-36H,1,3,10,14,19H2,2,4-6H3/t20-,26-,32-/m0/s1.
What are the key properties of (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol?
(1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol has a molecular weight of 516.65 g/mol, XLogP of 8.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol is sourced from PubChem (CID 89149259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).