8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one

C23H17Cl3N2O3 — CID 163184904

IUPAC8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1C=CC2(C=C1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2
InChIInChI=1S/C23H17Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-13H,14-15H2/b8-4+
InChIKeyFMYCGXFCKJHIAZ-XBXARRHUSA-N
MW475.76 g/mol
LogP5.92
Rot. Bonds4

About 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one

8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one (PubChem CID 163184904) has the molecular formula C23H17Cl3N2O3 and a molecular weight of 475.76 g/mol. Its IUPAC name is 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one.

Molecular Properties

Compound Name8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one
PubChem CID163184904
Molecular FormulaC23H17Cl3N2O3
Molecular Weight475.76 g/mol
Exact Mass474.03
IUPAC Name8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1C=CC2(C=C1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2
InChIInChI=1S/C23H17Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-13H,14-15H2/b8-4+
InChIKeyFMYCGXFCKJHIAZ-XBXARRHUSA-N
XLogP5.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one?
The IUPAC name of 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one (CID 163184904) is 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one.
What is the SMILES notation for 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one?
The canonical SMILES for 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one is O=C(/C=C/c1ccc(Cl)cc1)N1C=CC2(C=C1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2.
What is the InChIKey of 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one?
The InChIKey is FMYCGXFCKJHIAZ-XBXARRHUSA-N. The full InChI is InChI=1S/C23H17Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-13H,14-15H2/b8-4+.
What are the key properties of 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one?
8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one has a molecular weight of 475.76 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]deca-6,9-dien-2-one is sourced from PubChem (CID 163184904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).