1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea

C24H22N2O4 — CID 11188838

IUPAC1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
SMILESCOc1cccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c1OC
InChIInChI=1S/C24H22N2O4/c1-29-22-13-7-8-17(23(22)30-2)14-15-21(27)18-9-6-12-20(16-18)26-24(28)25-19-10-4-3-5-11-19/h3-16H,1-2H3,(H2,25,26,28)/b15-14+
InChIKeyPKQXAUJZWSESNA-CCEZHUSRSA-N
MW402.45 g/mol
LogP5.24
Rot. Bonds7

About 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea

1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea (PubChem CID 11188838) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
PubChem CID11188838
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
SMILESCOc1cccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c1OC
InChIInChI=1S/C24H22N2O4/c1-29-22-13-7-8-17(23(22)30-2)14-15-21(27)18-9-6-12-20(16-18)26-24(28)25-19-10-4-3-5-11-19/h3-16H,1-2H3,(H2,25,26,28)/b15-14+
InChIKeyPKQXAUJZWSESNA-CCEZHUSRSA-N
XLogP5.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668649
(E)-3-(2,3-dimethoxyphenyl)-N-(3-iodophenyl)prop-2-enamide
CID 7928435
(E)-N-(3-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2665177
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
N-[3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 35745930

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea (CID 11188838) is 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea is COc1cccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c1OC.
What is the InChIKey of 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea?
The InChIKey is PKQXAUJZWSESNA-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-22-13-7-8-17(23(22)30-2)14-15-21(27)18-9-6-12-20(16-18)26-24(28)25-19-10-4-3-5-11-19/h3-16H,1-2H3,(H2,25,26,28)/b15-14+.
What are the key properties of 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea?
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea has a molecular weight of 402.45 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea is sourced from PubChem (CID 11188838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).