[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate

C25H22N2O4 — CID 2860798

IUPAC[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H22N2O4/c1-17-8-12-21(13-9-17)26-25(30)23(27-24(29)20-6-4-3-5-7-20)16-19-10-14-22(15-11-19)31-18(2)28/h3-16H,1-2H3,(H,26,30)(H,27,29)
InChIKeyDOGOAVMWOFKQPI-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.33
Rot. Bonds6

About [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate

[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 2860798) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID2860798
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H22N2O4/c1-17-8-12-21(13-9-17)26-25(30)23(27-24(29)20-6-4-3-5-7-20)16-19-10-14-22(15-11-19)31-18(2)28/h3-16H,1-2H3,(H,26,30)(H,27,29)
InChIKeyDOGOAVMWOFKQPI-UHFFFAOYSA-N
XLogP4.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2897403
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
CID 1352318
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 24762063
4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2257783
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190016
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(Z)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094587

Frequently Asked Questions

What is the IUPAC name of [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate (CID 2860798) is [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is DOGOAVMWOFKQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-17-8-12-21(13-9-17)26-25(30)23(27-24(29)20-6-4-3-5-7-20)16-19-10-14-22(15-11-19)31-18(2)28/h3-16H,1-2H3,(H,26,30)(H,27,29).
What are the key properties of [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate?
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 414.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 2860798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).