methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate

C40H36FNO5 — CID 22895162

IUPACmethyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3cc(OC)ccc3c1-c1ccc(OC)cc1)OC(c1ccc(N3CCCCC3)cc1)(c1ccccc1F)C=C2
InChIInChI=1S/C40H36FNO5/c1-44-29-17-11-26(12-18-29)36-31-20-19-30(45-2)25-33(31)38-32(37(36)39(43)46-3)21-22-40(47-38,34-9-5-6-10-35(34)41)27-13-15-28(16-14-27)42-23-7-4-8-24-42/h5-6,9-22,25H,4,7-8,23-24H2,1-3H3
InChIKeyOYUUHWSSFDTHRD-UHFFFAOYSA-N
MW629.73 g/mol
LogP8.79
Rot. Bonds7

About methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate

methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 22895162) has the molecular formula C40H36FNO5 and a molecular weight of 629.73 g/mol. Its IUPAC name is methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
PubChem CID22895162
Molecular FormulaC40H36FNO5
Molecular Weight629.73 g/mol
Exact Mass629.26
IUPAC Namemethyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3cc(OC)ccc3c1-c1ccc(OC)cc1)OC(c1ccc(N3CCCCC3)cc1)(c1ccccc1F)C=C2
InChIInChI=1S/C40H36FNO5/c1-44-29-17-11-26(12-18-29)36-31-20-19-30(45-2)25-33(31)38-32(37(36)39(43)46-3)21-22-40(47-38,34-9-5-6-10-35(34)41)27-13-15-28(16-14-27)42-23-7-4-8-24-42/h5-6,9-22,25H,4,7-8,23-24H2,1-3H3
InChIKeyOYUUHWSSFDTHRD-UHFFFAOYSA-N
XLogP8.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate with MolForge

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Related Compounds

Spiro[12H-benzo[a]xanthene-12,1'(3'H)-isobenzofuran]-3'-one, 9-[ethyl(3-methylbutyl)amino]-
CID 10298445
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CID 42626029
ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate
CID 53301442
2-[4-(4-Methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
CID 155534507
2-(4-(Diethylamino)phenyl)-3-hydroxy-4H-benzo[g]chromen-4-one
CID 122422283
10-(Diethylamino)-5-methoxyspiro(7H-benzo(c)xanthene-7,1'(3'H)-isobenzofuran)-3'-one
CID 172805
6-Diethylamino-1,2-benzofluoran
CID 117321
6,7,10-Trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
CID 162657801
10'-(Dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 53322454
[2-(3-Methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 145950073
[4-[[4-[2-(3-Fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
CID 145955233
N-[4-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 145957417

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate (CID 22895162) is methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3cc(OC)ccc3c1-c1ccc(OC)cc1)OC(c1ccc(N3CCCCC3)cc1)(c1ccccc1F)C=C2.
What is the InChIKey of methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is OYUUHWSSFDTHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FNO5/c1-44-29-17-11-26(12-18-29)36-31-20-19-30(45-2)25-33(31)38-32(37(36)39(43)46-3)21-22-40(47-38,34-9-5-6-10-35(34)41)27-13-15-28(16-14-27)42-23-7-4-8-24-42/h5-6,9-22,25H,4,7-8,23-24H2,1-3H3.
What are the key properties of methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 629.73 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 22895162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).