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

C26H24N2O5 — CID 1380454

IUPAC[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(C)c2)ccc1OC(C)=O
InChIInChI=1S/C26H24N2O5/c1-17-8-7-11-21(14-17)27-26(31)22(28-25(30)20-9-5-4-6-10-20)15-19-12-13-23(33-18(2)29)24(16-19)32-3/h4-16H,1-3H3,(H,27,31)(H,28,30)
InChIKeyMKHALSBMZLSUHW-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.34
Rot. Bonds7

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

[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 1380454) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID1380454
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(C)c2)ccc1OC(C)=O
InChIInChI=1S/C26H24N2O5/c1-17-8-7-11-21(14-17)27-26(31)22(28-25(30)20-9-5-4-6-10-20)15-19-12-13-23(33-18(2)29)24(16-19)32-3/h4-16H,1-3H3,(H,27,31)(H,28,30)
InChIKeyMKHALSBMZLSUHW-UHFFFAOYSA-N
XLogP4.34
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380442
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
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
3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
CID 1352318
N-[(Z)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094679
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 23013597

Frequently Asked Questions

What is the IUPAC name of [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 1380454) is [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(C)c2)ccc1OC(C)=O.
What is the InChIKey of [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is MKHALSBMZLSUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-17-8-7-11-21(14-17)27-26(31)22(28-25(30)20-9-5-4-6-10-20)15-19-12-13-23(33-18(2)29)24(16-19)32-3/h4-16H,1-3H3,(H,27,31)(H,28,30).
What are the key properties of [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 444.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1380454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).