CID 102132725

C32H28Cl2N2O4 — CID 102132725

IUPAC—
SMILESCN1CC(c2ccccc2Cl)C2(CC3(C/C(=C\c4ccccc4Cl)C2=O)OCCO3)C12C(=O)Nc1ccccc12
InChIInChI=1S/C32H28Cl2N2O4/c1-36-18-24(22-9-3-6-12-26(22)34)31(32(36)23-10-4-7-13-27(23)35-29(32)38)19-30(39-14-15-40-30)17-21(28(31)37)16-20-8-2-5-11-25(20)33/h2-13,16,24H,14-15,17-19H2,1H3,(H,35,38)/b21-16+
InChIKeyZYWBILLREAGHEX-LTGZKZEYSA-N
MW575.49 g/mol
LogP6.05
Rot. Bonds2

About CID 102132725

CID 102132725 (PubChem CID 102132725) has the molecular formula C32H28Cl2N2O4 and a molecular weight of 575.49 g/mol.

Molecular Properties

Compound NameCID 102132725
PubChem CID102132725
Molecular FormulaC32H28Cl2N2O4
Molecular Weight575.49 g/mol
Exact Mass574.14
IUPAC Name—
SMILESCN1CC(c2ccccc2Cl)C2(CC3(C/C(=C\c4ccccc4Cl)C2=O)OCCO3)C12C(=O)Nc1ccccc12
InChIInChI=1S/C32H28Cl2N2O4/c1-36-18-24(22-9-3-6-12-26(22)34)31(32(36)23-10-4-7-13-27(23)35-29(32)38)19-30(39-14-15-40-30)17-21(28(31)37)16-20-8-2-5-11-25(20)33/h2-13,16,24H,14-15,17-19H2,1H3,(H,35,38)/b21-16+
InChIKeyZYWBILLREAGHEX-LTGZKZEYSA-N
XLogP6.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 102132725 with MolForge

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

Launch Full Analysis

Related Compounds

CID 97464375
CID 97464375
CID 11729274
CID 11729274
CID 139066319
CID 139066319
CID 101144179
CID 101144179
CID 139226618
CID 139226618
CID 102456903
CID 102456903
CID 54753856
CID 54753856
CID 102048360
CID 102048360
CID 10949890
CID 10949890
CID 25108226
CID 25108226
CID 54753855
CID 54753855
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367

Frequently Asked Questions

What is the IUPAC name of CID 102132725?
The IUPAC name of CID 102132725 (CID 102132725) is not available.
What is the SMILES notation for CID 102132725?
The canonical SMILES for CID 102132725 is CN1CC(c2ccccc2Cl)C2(CC3(C/C(=C\c4ccccc4Cl)C2=O)OCCO3)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 102132725?
The InChIKey is ZYWBILLREAGHEX-LTGZKZEYSA-N. The full InChI is InChI=1S/C32H28Cl2N2O4/c1-36-18-24(22-9-3-6-12-26(22)34)31(32(36)23-10-4-7-13-27(23)35-29(32)38)19-30(39-14-15-40-30)17-21(28(31)37)16-20-8-2-5-11-25(20)33/h2-13,16,24H,14-15,17-19H2,1H3,(H,35,38)/b21-16+.
What are the key properties of CID 102132725?
CID 102132725 has a molecular weight of 575.49 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102132725 is sourced from PubChem (CID 102132725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).