4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid

C23H16N2O4 — CID 1280016

IUPAC4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16N2O4/c24-15-18(22(26)25-19-11-9-17(10-12-19)23(27)28)13-16-5-4-8-21(14-16)29-20-6-2-1-3-7-20/h1-14H,(H,25,26)(H,27,28)/b18-13-
InChIKeyIJNPSELBNCDCQY-AQTBWJFISA-N
MW384.39 g/mol
LogP4.72
Rot. Bonds6

About 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 1280016) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID1280016
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16N2O4/c24-15-18(22(26)25-19-11-9-17(10-12-19)23(27)28)13-16-5-4-8-21(14-16)29-20-6-2-1-3-7-20/h1-14H,(H,25,26)(H,27,28)/b18-13-
InChIKeyIJNPSELBNCDCQY-AQTBWJFISA-N
XLogP4.72
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126077591
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
CID 126090760
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 1280016) is 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is IJNPSELBNCDCQY-AQTBWJFISA-N. The full InChI is InChI=1S/C23H16N2O4/c24-15-18(22(26)25-19-11-9-17(10-12-19)23(27)28)13-16-5-4-8-21(14-16)29-20-6-2-1-3-7-20/h1-14H,(H,25,26)(H,27,28)/b18-13-.
What are the key properties of 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 384.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 1280016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).