5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C32H33FO5 — CID 75112790

IUPAC5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)C3(CC4)CC3C(=O)O)cc2C2(OC)CCCC2)c1
InChIInChI=1S/C32H33FO5/c1-36-22-8-10-29(33)25(16-22)24-9-5-20(15-27(24)32(37-2)12-3-4-13-32)19-38-23-7-6-21-11-14-31(26(21)17-23)18-28(31)30(34)35/h5-10,15-17,28H,3-4,11-14,18-19H2,1-2H3,(H,34,35)
InChIKeySAFWWEIFIYWUNT-UHFFFAOYSA-N
MW516.61 g/mol
LogP6.78
Rot. Bonds8

About 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 75112790) has the molecular formula C32H33FO5 and a molecular weight of 516.61 g/mol. Its IUPAC name is 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID75112790
Molecular FormulaC32H33FO5
Molecular Weight516.61 g/mol
Exact Mass516.23
IUPAC Name5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)C3(CC4)CC3C(=O)O)cc2C2(OC)CCCC2)c1
InChIInChI=1S/C32H33FO5/c1-36-22-8-10-29(33)25(16-22)24-9-5-20(15-27(24)32(37-2)12-3-4-13-32)19-38-23-7-6-21-11-14-31(26(21)17-23)18-28(31)30(34)35/h5-10,15-17,28H,3-4,11-14,18-19H2,1-2H3,(H,34,35)
InChIKeySAFWWEIFIYWUNT-UHFFFAOYSA-N
XLogP6.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 76771743
(1'S,3R)-5-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 45377308
(1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[1-(methoxymethyl)cyclopentyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380136
5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771693
5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771717
(1'R,4R)-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379793
(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
6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977465
(1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380370
(3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 148630502
(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
CID 58380050
methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 76548484

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 75112790) is 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)C3(CC4)CC3C(=O)O)cc2C2(OC)CCCC2)c1.
What is the InChIKey of 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is SAFWWEIFIYWUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FO5/c1-36-22-8-10-29(33)25(16-22)24-9-5-20(15-27(24)32(37-2)12-3-4-13-32)19-38-23-7-6-21-11-14-31(26(21)17-23)18-28(31)30(34)35/h5-10,15-17,28H,3-4,11-14,18-19H2,1-2H3,(H,34,35).
What are the key properties of 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 516.61 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 75112790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).