4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid

C35H30F4O6 — CID 25028935

IUPAC4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(OC(F)(F)F)cc2)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C35H30F4O6/c36-30-17-20-32(44-22-26-10-18-31(19-11-26)45-35(37,38)39)29(21-30)16-9-23(1-3-24-5-12-27(13-6-24)33(40)41)2-4-25-7-14-28(15-8-25)34(42)43/h5-21,23H,1-4,22H2,(H,40,41)(H,42,43)/b16-9+
InChIKeyUMQRFJKNNXNRBW-CXUHLZMHSA-N
MW622.61 g/mol
LogP8.59
Rot. Bonds14

About 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid

4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid (PubChem CID 25028935) has the molecular formula C35H30F4O6 and a molecular weight of 622.61 g/mol. Its IUPAC name is 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid
PubChem CID25028935
Molecular FormulaC35H30F4O6
Molecular Weight622.61 g/mol
Exact Mass622.20
IUPAC Name4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(OC(F)(F)F)cc2)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C35H30F4O6/c36-30-17-20-32(44-22-26-10-18-31(19-11-26)45-35(37,38)39)29(21-30)16-9-23(1-3-24-5-12-27(13-6-24)33(40)41)2-4-25-7-14-28(15-8-25)34(42)43/h5-21,23H,1-4,22H2,(H,40,41)(H,42,43)/b16-9+
InChIKeyUMQRFJKNNXNRBW-CXUHLZMHSA-N
XLogP8.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid (CID 25028935) is 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid is O=C(O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(OC(F)(F)F)cc2)CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid?
The InChIKey is UMQRFJKNNXNRBW-CXUHLZMHSA-N. The full InChI is InChI=1S/C35H30F4O6/c36-30-17-20-32(44-22-26-10-18-31(19-11-26)45-35(37,38)39)29(21-30)16-9-23(1-3-24-5-12-27(13-6-24)33(40)41)2-4-25-7-14-28(15-8-25)34(42)43/h5-21,23H,1-4,22H2,(H,40,41)(H,42,43)/b16-9+.
What are the key properties of 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid?
4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid has a molecular weight of 622.61 g/mol, XLogP of 8.59, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 25028935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).