(E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid

C17H16ClNO2 — CID 10662074

IUPAC(E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid
SMILESO=C(O)/C=C/CC(Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c18-14-11-9-13(10-12-14)16(7-4-8-17(20)21)19-15-5-2-1-3-6-15/h1-6,8-12,16,19H,7H2,(H,20,21)/b8-4+
InChIKeyGNATWXSACVPJAX-XBXARRHUSA-N
MW301.77 g/mol
LogP4.52
Rot. Bonds6

About (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid

(E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid (PubChem CID 10662074) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid
PubChem CID10662074
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid
SMILESO=C(O)/C=C/CC(Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c18-14-11-9-13(10-12-14)16(7-4-8-17(20)21)19-15-5-2-1-3-6-15/h1-6,8-12,16,19H,7H2,(H,20,21)/b8-4+
InChIKeyGNATWXSACVPJAX-XBXARRHUSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-anilino-5-(4-chlorophenyl)pentanoate
CID 14576811
N-[(E)-1-(4-chlorophenyl)-5-phenylpent-3-enyl]-4-methoxyaniline
CID 102081447
(2S)-2-anilino-2-(4-chlorophenyl)acetate
CID 7148177
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol
CID 129396698
3-(4-bromoanilino)-3-(4-chlorophenyl)-1-phenylpropan-1-ol
CID 132593923
1-(4-chloroanilino)-1-phenylhexan-3-one
CID 15258850
(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid
CID 54867988
(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
(Z,4S)-4-(4-chlorophenyl)-4-hydroxybut-2-enoic acid
CID 6914274

Frequently Asked Questions

What is the IUPAC name of (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid?
The IUPAC name of (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid (CID 10662074) is (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid?
The canonical SMILES for (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid is O=C(O)/C=C/CC(Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid?
The InChIKey is GNATWXSACVPJAX-XBXARRHUSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-14-11-9-13(10-12-14)16(7-4-8-17(20)21)19-15-5-2-1-3-6-15/h1-6,8-12,16,19H,7H2,(H,20,21)/b8-4+.
What are the key properties of (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid?
(E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid has a molecular weight of 301.77 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-anilino-5-(4-chlorophenyl)pent-2-enoic acid is sourced from PubChem (CID 10662074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).