1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea

C23H17ClN2O4 — CID 11452912

IUPAC1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H17ClN2O4/c24-17-5-9-19(10-6-17)26-23(28)25-18-7-3-16(4-8-18)20(27)11-1-15-2-12-21-22(13-15)30-14-29-21/h1-13H,14H2,(H2,25,26,28)/b11-1+
InChIKeyXHEJGOZBLJQDOZ-QQDOKKFESA-N
MW420.85 g/mol
LogP5.61
Rot. Bonds5

About 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea

1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea (PubChem CID 11452912) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea
PubChem CID11452912
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H17ClN2O4/c24-17-5-9-19(10-6-17)26-23(28)25-18-7-3-16(4-8-18)20(27)11-1-15-2-12-21-22(13-15)30-14-29-21/h1-13H,14H2,(H2,25,26,28)/b11-1+
InChIKeyXHEJGOZBLJQDOZ-QQDOKKFESA-N
XLogP5.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea (CID 11452912) is 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is XHEJGOZBLJQDOZ-QQDOKKFESA-N. The full InChI is InChI=1S/C23H17ClN2O4/c24-17-5-9-19(10-6-17)26-23(28)25-18-7-3-16(4-8-18)20(27)11-1-15-2-12-21-22(13-15)30-14-29-21/h1-13H,14H2,(H2,25,26,28)/b11-1+.
What are the key properties of 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea?
1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 420.85 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11452912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).