3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid

C24H19NO4 — CID 123784938

IUPAC3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N(c2ccccc2)c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C24H19NO4/c26-23(27)16-10-18-6-12-21(13-7-18)25(20-4-2-1-3-5-20)22-14-8-19(9-15-22)11-17-24(28)29/h1-17H,(H,26,27)(H,28,29)
InChIKeyPHAOIZQHGZKSEZ-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.35
Rot. Bonds7

About 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid

3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid (PubChem CID 123784938) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
PubChem CID123784938
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N(c2ccccc2)c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C24H19NO4/c26-23(27)16-10-18-6-12-21(13-7-18)25(20-4-2-1-3-5-20)22-14-8-19(9-15-22)11-17-24(28)29/h1-17H,(H,26,27)(H,28,29)
InChIKeyPHAOIZQHGZKSEZ-UHFFFAOYSA-N
XLogP5.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.35
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

(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824
(E)-but-2-enedioic acid;N,N-diphenylaniline
CID 139301590
2-methylidene-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid
CID 154114481
3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 123770908
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
CID 131855579
CID 131855579

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid (CID 123784938) is 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(N(c2ccccc2)c2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid?
The InChIKey is PHAOIZQHGZKSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c26-23(27)16-10-18-6-12-21(13-7-18)25(20-4-2-1-3-5-20)22-14-8-19(9-15-22)11-17-24(28)29/h1-17H,(H,26,27)(H,28,29).
What are the key properties of 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid?
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid has a molecular weight of 385.42 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 123784938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).