3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid

C26H31ClO3S — CID 139480331

IUPAC3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid
SMILESCSCCCCc1cc(CCC(=O)O)ccc1OCC1=C(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H31ClO3S/c1-31-16-3-2-5-21-17-19(9-15-26(28)29)8-14-25(21)30-18-22-6-4-7-24(22)20-10-12-23(27)13-11-20/h8,10-14,17H,2-7,9,15-16,18H2,1H3,(H,28,29)
InChIKeyQBQAETVNVQVBEX-UHFFFAOYSA-N
MW459.05 g/mol
LogP7.06
Rot. Bonds12

About 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid

3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid (PubChem CID 139480331) has the molecular formula C26H31ClO3S and a molecular weight of 459.05 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid
PubChem CID139480331
Molecular FormulaC26H31ClO3S
Molecular Weight459.05 g/mol
Exact Mass458.17
IUPAC Name3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid
SMILESCSCCCCc1cc(CCC(=O)O)ccc1OCC1=C(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H31ClO3S/c1-31-16-3-2-5-21-17-19(9-15-26(28)29)8-14-25(21)30-18-22-6-4-7-24(22)20-10-12-23(27)13-11-20/h8,10-14,17H,2-7,9,15-16,18H2,1H3,(H,28,29)
InChIKeyQBQAETVNVQVBEX-UHFFFAOYSA-N
XLogP7.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.05
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-fluoro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 139480362
3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 162702658
2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide
CID 163763845
3-[5-fluoro-4-[[2-(3-fluoro-4-methylphenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 162702670
3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702575
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419
carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene
CID 163980573
ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate
CID 153340325
3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
CID 19921940
3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
CID 139480954
3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 162702535
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid (CID 139480331) is 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid is CSCCCCc1cc(CCC(=O)O)ccc1OCC1=C(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid?
The InChIKey is QBQAETVNVQVBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClO3S/c1-31-16-3-2-5-21-17-19(9-15-26(28)29)8-14-25(21)30-18-22-6-4-7-24(22)20-10-12-23(27)13-11-20/h8,10-14,17H,2-7,9,15-16,18H2,1H3,(H,28,29).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid?
3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid has a molecular weight of 459.05 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid is sourced from PubChem (CID 139480331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).