CID 87444509

C20H16AsClNO2 — CID 87444509

IUPAC—
SMILESCc1ccc([As]c2cnc(-c3ccccc3Cl)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C20H16AsClNO2/c1-12-7-8-17(16(9-12)20(24)25)21-14-10-13(2)19(23-11-14)15-5-3-4-6-18(15)22/h3-11H,1-2H3,(H,24,25)
InChIKeyFMKOFAPHICSGRV-UHFFFAOYSA-N
MW412.73 g/mol
LogP3.37
Rot. Bonds4

About CID 87444509

CID 87444509 (PubChem CID 87444509) has the molecular formula C20H16AsClNO2 and a molecular weight of 412.73 g/mol.

Molecular Properties

Compound NameCID 87444509
PubChem CID87444509
Molecular FormulaC20H16AsClNO2
Molecular Weight412.73 g/mol
Exact Mass412.01
IUPAC Name—
SMILESCc1ccc([As]c2cnc(-c3ccccc3Cl)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C20H16AsClNO2/c1-12-7-8-17(16(9-12)20(24)25)21-14-10-13(2)19(23-11-14)15-5-3-4-6-18(15)22/h3-11H,1-2H3,(H,24,25)
InChIKeyFMKOFAPHICSGRV-UHFFFAOYSA-N
XLogP3.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.73
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67961330
5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid
CID 58415904
2-(2-chlorophenyl)pyridine-3-carboxylic acid
CID 52983918
2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 46847428
2-(2-chlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 82392303
2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415881
5-chloro-4-(2-chlorophenyl)pyrimidine-2-carboxylic acid
CID 156842574
2-(2-fluorophenyl)-5-methylpyridine-3-carboxylic acid
CID 83918520
2-chloro-5-methyl-6-(4-methylphenyl)pyridine-3-carboxylic acid
CID 82121831
6-(2-chlorophenyl)-2-methylquinoline-4-carboxylic acid
CID 143413176
4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 22831559
2-chloro-5-(2,5-dimethylphenyl)pyridine-4-carboxylic acid
CID 53222689

Frequently Asked Questions

What is the IUPAC name of CID 87444509?
The IUPAC name of CID 87444509 (CID 87444509) is not available.
What is the SMILES notation for CID 87444509?
The canonical SMILES for CID 87444509 is Cc1ccc([As]c2cnc(-c3ccccc3Cl)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of CID 87444509?
The InChIKey is FMKOFAPHICSGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16AsClNO2/c1-12-7-8-17(16(9-12)20(24)25)21-14-10-13(2)19(23-11-14)15-5-3-4-6-18(15)22/h3-11H,1-2H3,(H,24,25).
What are the key properties of CID 87444509?
CID 87444509 has a molecular weight of 412.73 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87444509 is sourced from PubChem (CID 87444509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).