[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate

C25H22N2O4 — CID 108928136

IUPAC[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2cccc(C)c2)c1
InChIInChI=1S/C25H22N2O4/c1-17-7-5-8-19(15-17)13-14-24(29)26-22-11-3-4-12-23(22)27-25(30)20-9-6-10-21(16-20)31-18(2)28/h3-16H,1-2H3,(H,26,29)(H,27,30)/b14-13+
InChIKeyDDTGCLSXPBQQSX-BUHFOSPRSA-N
MW414.46 g/mol
LogP4.82
Rot. Bonds6

About [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate

[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928136) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928136
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2cccc(C)c2)c1
InChIInChI=1S/C25H22N2O4/c1-17-7-5-8-19(15-17)13-14-24(29)26-22-11-3-4-12-23(22)27-25(30)20-9-6-10-21(16-20)31-18(2)28/h3-16H,1-2H3,(H,26,29)(H,27,30)/b14-13+
InChIKeyDDTGCLSXPBQQSX-BUHFOSPRSA-N
XLogP4.82
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 ≤ 54.82
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

[3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928145
[3-[[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928135
[3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928132
N-[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 108925408
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927951
2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
CID 142866220
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928052
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (CID 108928136) is [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2cccc(C)c2)c1.
What is the InChIKey of [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is DDTGCLSXPBQQSX-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-17-7-5-8-19(15-17)13-14-24(29)26-22-11-3-4-12-23(22)27-25(30)20-9-6-10-21(16-20)31-18(2)28/h3-16H,1-2H3,(H,26,29)(H,27,30)/b14-13+.
What are the key properties of [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 414.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).