2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid

C23H19NO4 — CID 67344097

IUPAC2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
SMILESCOc1cccc(/C=C/C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)c1
InChIInChI=1S/C23H19NO4/c1-28-19-9-5-6-16(14-19)10-13-22(25)24-21-15-18(11-12-20(21)23(26)27)17-7-3-2-4-8-17/h2-15H,1H3,(H,24,25)(H,26,27)/b13-10+
InChIKeyDAJOLNKHTQVRCM-JLHYYAGUSA-N
MW373.41 g/mol
LogP4.71
Rot. Bonds6

About 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid

2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid (PubChem CID 67344097) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
PubChem CID67344097
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
SMILESCOc1cccc(/C=C/C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)c1
InChIInChI=1S/C23H19NO4/c1-28-19-9-5-6-16(14-19)10-13-22(25)24-21-15-18(11-12-20(21)23(26)27)17-7-3-2-4-8-17/h2-15H,1H3,(H,24,25)(H,26,27)/b13-10+
InChIKeyDAJOLNKHTQVRCM-JLHYYAGUSA-N
XLogP4.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
(E)-3-(3-methoxyphenyl)-N-[(1R)-1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 7948884
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
(E)-3-(3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 16572166
(E)-N-(2-amino-4-chlorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867858
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 45427989

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid?
The IUPAC name of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid (CID 67344097) is 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid is COc1cccc(/C=C/C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)c1.
What is the InChIKey of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid?
The InChIKey is DAJOLNKHTQVRCM-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H19NO4/c1-28-19-9-5-6-16(14-19)10-13-22(25)24-21-15-18(11-12-20(21)23(26)27)17-7-3-2-4-8-17/h2-15H,1H3,(H,24,25)(H,26,27)/b13-10+.
What are the key properties of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid?
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid has a molecular weight of 373.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid is sourced from PubChem (CID 67344097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).