4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid

C27H25FO5 — CID 143443943

IUPAC4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid
SMILESCOc1ccc(F)cc1/C=C/C(CCc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H25FO5/c1-33-25-15-14-24(28)17-23(25)13-8-19(16-20-6-11-22(12-7-20)27(31)32)3-2-18-4-9-21(10-5-18)26(29)30/h4-15,17,19H,2-3,16H2,1H3,(H,29,30)(H,31,32)/b13-8+
InChIKeyJLADVBPXZRLMTN-MDWZMJQESA-N
MW448.49 g/mol
LogP5.74
Rot. Bonds10

About 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid (PubChem CID 143443943) has the molecular formula C27H25FO5 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid
PubChem CID143443943
Molecular FormulaC27H25FO5
Molecular Weight448.49 g/mol
Exact Mass448.17
IUPAC Name4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid
SMILESCOc1ccc(F)cc1/C=C/C(CCc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H25FO5/c1-33-25-15-14-24(28)17-23(25)13-8-19(16-20-6-11-22(12-7-20)27(31)32)3-2-18-4-9-21(10-5-18)26(29)30/h4-15,17,19H,2-3,16H2,1H3,(H,29,30)(H,31,32)/b13-8+
InChIKeyJLADVBPXZRLMTN-MDWZMJQESA-N
XLogP5.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 68660697
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid
CID 59180487
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
CID 135979863
4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
CID 135979860
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437415
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
CID 68709405
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437432

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid (CID 143443943) is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid is COc1ccc(F)cc1/C=C/C(CCc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid?
The InChIKey is JLADVBPXZRLMTN-MDWZMJQESA-N. The full InChI is InChI=1S/C27H25FO5/c1-33-25-15-14-24(28)17-23(25)13-8-19(16-20-6-11-22(12-7-20)27(31)32)3-2-18-4-9-21(10-5-18)26(29)30/h4-15,17,19H,2-3,16H2,1H3,(H,29,30)(H,31,32)/b13-8+.
What are the key properties of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid?
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid has a molecular weight of 448.49 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid is sourced from PubChem (CID 143443943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).