1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea

C23H20N2O2 — CID 11256812

IUPAC1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea
SMILESCc1ccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C23H20N2O2/c1-17-10-12-18(13-11-17)14-15-22(26)19-6-5-9-21(16-19)25-23(27)24-20-7-3-2-4-8-20/h2-16H,1H3,(H2,24,25,27)/b15-14+
InChIKeyGUPIFORZKUCKIO-CCEZHUSRSA-N
MW356.43 g/mol
LogP5.54
Rot. Bonds5

About 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea

1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea (PubChem CID 11256812) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea
PubChem CID11256812
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea
SMILESCc1ccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C23H20N2O2/c1-17-10-12-18(13-11-17)14-15-22(26)19-6-5-9-21(16-19)25-23(27)24-20-7-3-2-4-8-20/h2-16H,1H3,(H2,24,25,27)/b15-14+
InChIKeyGUPIFORZKUCKIO-CCEZHUSRSA-N
XLogP5.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea (CID 11256812) is 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea is Cc1ccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea?
The InChIKey is GUPIFORZKUCKIO-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-17-10-12-18(13-11-17)14-15-22(26)19-6-5-9-21(16-19)25-23(27)24-20-7-3-2-4-8-20/h2-16H,1H3,(H2,24,25,27)/b15-14+.
What are the key properties of 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea?
1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea has a molecular weight of 356.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]-3-phenylurea is sourced from PubChem (CID 11256812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).