(E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid

C21H17NO2 — CID 175352488

IUPAC(E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid
SMILESO=C(O)/C=C(\c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO2/c23-21(24)16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H,23,24)/b20-16+
InChIKeyJEZYOYOJRBUZKM-CAPFRKAQSA-N
MW315.37 g/mol
LogP4.95
Rot. Bonds5

About (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid

(E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid (PubChem CID 175352488) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid
PubChem CID175352488
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name(E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid
SMILESO=C(O)/C=C(\c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO2/c23-21(24)16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H,23,24)/b20-16+
InChIKeyJEZYOYOJRBUZKM-CAPFRKAQSA-N
XLogP4.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1,2-diphenylethenyl]-N-phenylaniline
CID 67853928
2-methyl-N-[(Z)-2-phenyl-2-(N-phenylanilino)ethenyl]propanamide
CID 10193688
1,1-diphenylurea
CID 174849888
1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid
CID 174668651
4-oxo-N,N,4-triphenylbutanamide
CID 11695603
cobalt;bis(diphenylcarbamic acid)
CID 155679078
butane;1,1-diphenylurea
CID 70397101
1-[4-(2-oxoethyl)phenyl]-1-phenylurea
CID 91426853
N-methyl-N-[(Z)-1-phenylbut-1-enyl]aniline
CID 24975986
3,3,3-trifluoro-2-methyl-N,N-diphenyl-2-(trifluoromethyl)propanamide
CID 71672026
N-(1,2-diphenylethenyl)-N-methylaniline
CID 76766210
(E)-but-2-enedioic acid;N,N-diphenylaniline
CID 139301590

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid?
The IUPAC name of (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid (CID 175352488) is (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid?
The canonical SMILES for (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid is O=C(O)/C=C(\c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid?
The InChIKey is JEZYOYOJRBUZKM-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H17NO2/c23-21(24)16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H,23,24)/b20-16+.
What are the key properties of (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid?
(E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid has a molecular weight of 315.37 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-3-(N-phenylanilino)prop-2-enoic acid is sourced from PubChem (CID 175352488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).