6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid

C19H17NO3 — CID 88602214

IUPAC6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid
SMILESO=C(O)C=CC=C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H17NO3/c21-18(22)13-7-12-17(16-10-5-2-6-11-16)19(23)20-14-15-8-3-1-4-9-15/h1-13H,14H2,(H,20,23)(H,21,22)
InChIKeyPYPRBPALAWBHCN-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.03
Rot. Bonds6

About 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid

6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid (PubChem CID 88602214) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid
PubChem CID88602214
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid
SMILESO=C(O)C=CC=C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H17NO3/c21-18(22)13-7-12-17(16-10-5-2-6-11-16)19(23)20-14-15-8-3-1-4-9-15/h1-13H,14H2,(H,20,23)(H,21,22)
InChIKeyPYPRBPALAWBHCN-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-chlorophenyl)methyl]-2,3-diphenylprop-2-enamide
CID 6523064
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
(E)-2,3-diphenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 889128
(2Z)-N-benzyl-2-hydroxyimino-2-phenylacetamide
CID 6401232
N'-benzyloxamide
CID 561416
(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine
CID 171506749
(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
CID 59475037
N-(benzylcarbamothioyl)benzamide
CID 700976
2,3-diphenyl-N-(2-phenylethyl)prop-2-enamide
CID 2897013
N-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]benzamide
CID 101460565
4-[[[(E)-3-(4-fluorophenyl)-2-phenylprop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25265745
N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
CID 739165

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid?
The IUPAC name of 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid (CID 88602214) is 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid.
What is the SMILES notation for 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid?
The canonical SMILES for 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid is O=C(O)C=CC=C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid?
The InChIKey is PYPRBPALAWBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c21-18(22)13-7-12-17(16-10-5-2-6-11-16)19(23)20-14-15-8-3-1-4-9-15/h1-13H,14H2,(H,20,23)(H,21,22).
What are the key properties of 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid?
6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-6-oxo-5-phenylhexa-2,4-dienoic acid is sourced from PubChem (CID 88602214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).