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

C25H22N2O5 — CID 108928132

IUPAC[3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccccc1NC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C25H22N2O5/c1-17(28)32-20-10-7-9-19(16-20)25(30)27-22-12-5-4-11-21(22)26-24(29)15-14-18-8-3-6-13-23(18)31-2/h3-16H,1-2H3,(H,26,29)(H,27,30)/b15-14+
InChIKeyQPJRCIOTBCGZCP-CCEZHUSRSA-N
MW430.46 g/mol
LogP4.52
Rot. Bonds7

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

[3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928132) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928132
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name[3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccccc1NC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C25H22N2O5/c1-17(28)32-20-10-7-9-19(16-20)25(30)27-22-12-5-4-11-21(22)26-24(29)15-14-18-8-3-6-13-23(18)31-2/h3-16H,1-2H3,(H,26,29)(H,27,30)/b15-14+
InChIKeyQPJRCIOTBCGZCP-CCEZHUSRSA-N
XLogP4.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.52
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

[3-[[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928135
[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928136
[3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928486
[3-[[2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928145
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
CID 9321006
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
(E)-N-(2-bromophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734257
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926782
methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 892842
N-(2,3-dimethylphenyl)-2-[[(Z)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 9321403

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (CID 108928132) is [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is COc1ccccc1/C=C/C(=O)Nc1ccccc1NC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is QPJRCIOTBCGZCP-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-17(28)32-20-10-7-9-19(16-20)25(30)27-22-12-5-4-11-21(22)26-24(29)15-14-18-8-3-6-13-23(18)31-2/h3-16H,1-2H3,(H,26,29)(H,27,30)/b15-14+.
What are the key properties of [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 430.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).