CID 144676564

C35H37ClFINO4 — CID 144676564

IUPAC—
SMILESCCCC[I]O.COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCc1ccccc1)-c1c(F)cccc1CN2
InChIInChI=1S/C31H27ClFNO3.C4H10IO/c1-18-24(15-27(35)36-3)28(19(2)29-30-21(16-34-31(18)29)10-7-11-25(30)33)23-13-12-22(32)14-26(23)37-17-20-8-5-4-6-9-20;1-2-3-4-5-6/h4-14,34H,15-17H2,1-3H3;6H,2-4H2,1H3
InChIKeyZZYOMKGDWYVKQK-UHFFFAOYSA-N
MW717.04 g/mol
LogP9.31
Rot. Bonds9

About CID 144676564

CID 144676564 (PubChem CID 144676564) has the molecular formula C35H37ClFINO4 and a molecular weight of 717.04 g/mol.

Molecular Properties

Compound NameCID 144676564
PubChem CID144676564
Molecular FormulaC35H37ClFINO4
Molecular Weight717.04 g/mol
Exact Mass716.14
IUPAC Name—
SMILESCCCC[I]O.COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCc1ccccc1)-c1c(F)cccc1CN2
InChIInChI=1S/C31H27ClFNO3.C4H10IO/c1-18-24(15-27(35)36-3)28(19(2)29-30-21(16-34-31(18)29)10-7-11-25(30)33)23-13-12-22(32)14-26(23)37-17-20-8-5-4-6-9-20;1-2-3-4-5-6/h4-14,34H,15-17H2,1-3H3;6H,2-4H2,1H3
InChIKeyZZYOMKGDWYVKQK-UHFFFAOYSA-N
XLogP9.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.04
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 144676564 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 CID 144676564?
The IUPAC name of CID 144676564 (CID 144676564) is not available.
What is the SMILES notation for CID 144676564?
The canonical SMILES for CID 144676564 is CCCC[I]O.COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCc1ccccc1)-c1c(F)cccc1CN2.
What is the InChIKey of CID 144676564?
The InChIKey is ZZYOMKGDWYVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFNO3.C4H10IO/c1-18-24(15-27(35)36-3)28(19(2)29-30-21(16-34-31(18)29)10-7-11-25(30)33)23-13-12-22(32)14-26(23)37-17-20-8-5-4-6-9-20;1-2-3-4-5-6/h4-14,34H,15-17H2,1-3H3;6H,2-4H2,1H3.
What are the key properties of CID 144676564?
CID 144676564 has a molecular weight of 717.04 g/mol, XLogP of 9.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144676564 is sourced from PubChem (CID 144676564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).