3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

C28H21FN2O5 — CID 85082450

IUPAC3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc(-c3ccc(C=CC(=O)O)cc3)c(-c3ccc(C=CC(=O)O)cc3)[nH]2)cc1F
InChIInChI=1S/C28H21FN2O5/c1-36-23-13-12-21(16-22(23)29)28-30-26(19-8-2-17(3-9-19)6-14-24(32)33)27(31-28)20-10-4-18(5-11-20)7-15-25(34)35/h2-16H,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyANLWNFOVTRKKMJ-UHFFFAOYSA-N
MW484.48 g/mol
LogP5.75
Rot. Bonds8

About 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 85082450) has the molecular formula C28H21FN2O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
PubChem CID85082450
Molecular FormulaC28H21FN2O5
Molecular Weight484.48 g/mol
Exact Mass484.14
IUPAC Name3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc(-c3ccc(C=CC(=O)O)cc3)c(-c3ccc(C=CC(=O)O)cc3)[nH]2)cc1F
InChIInChI=1S/C28H21FN2O5/c1-36-23-13-12-21(16-22(23)29)28-30-26(19-8-2-17(3-9-19)6-14-24(32)33)27(31-28)20-10-4-18(5-11-20)7-15-25(34)35/h2-16H,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyANLWNFOVTRKKMJ-UHFFFAOYSA-N
XLogP5.75
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 85051052
(E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 59926015
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid
CID 10349104
3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 70250616
2-amino-5-[2-(3-fluoro-4-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-4-yl]pyridin-3-ol
CID 143864771
(E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 70250573
2-methoxy-5-[5-(4-methylphenyl)-4-phenyl-1H-imidazol-2-yl]phenol
CID 1326137
2-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82796325
5-bromo-2-(3-fluoro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66311914
4-[4-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]pyridine
CID 10091882
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (CID 85082450) is 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is COc1ccc(-c2nc(-c3ccc(C=CC(=O)O)cc3)c(-c3ccc(C=CC(=O)O)cc3)[nH]2)cc1F.
What is the InChIKey of 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is ANLWNFOVTRKKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O5/c1-36-23-13-12-21(16-22(23)29)28-30-26(19-8-2-17(3-9-19)6-14-24(32)33)27(31-28)20-10-4-18(5-11-20)7-15-25(34)35/h2-16H,1H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 484.48 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 85082450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).