3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate

C25H19N2O4- — CID 2270659

IUPAC3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
SMILESO=C(Nc1cccc(C(=O)[O-])c1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4/c28-23(19-12-5-2-6-13-19)27-22(16-7-11-18-9-3-1-4-10-18)24(29)26-21-15-8-14-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/p-1/b11-7+,22-16-
InChIKeyMBAWBYVTCDXOIY-FUUAZDAISA-M
MW411.44 g/mol
LogP3.02
Rot. Bonds7

About 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate

3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate (PubChem CID 2270659) has the molecular formula C25H19N2O4- and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
PubChem CID2270659
Molecular FormulaC25H19N2O4-
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
SMILESO=C(Nc1cccc(C(=O)[O-])c1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4/c28-23(19-12-5-2-6-13-19)27-22(16-7-11-18-9-3-1-4-10-18)24(29)26-21-15-8-14-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/p-1/b11-7+,22-16-
InChIKeyMBAWBYVTCDXOIY-FUUAZDAISA-M
XLogP3.02
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 2270660
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 6352024
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
CID 2251866
3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2270198
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093072
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
N-[(2Z,4Z)-1-(cyclohexylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2232702
(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid
CID 40795952

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate?
The IUPAC name of 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate (CID 2270659) is 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate.
What is the SMILES notation for 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate?
The canonical SMILES for 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate is O=C(Nc1cccc(C(=O)[O-])c1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate?
The InChIKey is MBAWBYVTCDXOIY-FUUAZDAISA-M. The full InChI is InChI=1S/C25H20N2O4/c28-23(19-12-5-2-6-13-19)27-22(16-7-11-18-9-3-1-4-10-18)24(29)26-21-15-8-14-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/p-1/b11-7+,22-16-.
What are the key properties of 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate?
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate has a molecular weight of 411.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate is sourced from PubChem (CID 2270659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).