(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate

C22H14ClNO4 — CID 8802232

IUPAC(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate
SMILESCOc1cc(C#N)cc(Cl)c1OC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H14ClNO4/c1-26-19-11-13(12-24)10-16(23)21(19)28-22(25)20-14-6-2-4-8-17(14)27-18-9-5-3-7-15(18)20/h2-11,20H,1H3
InChIKeyQWRMZYFMWQYORO-UHFFFAOYSA-N
MW391.81 g/mol
LogP5.06
Rot. Bonds3

About (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate

(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate (PubChem CID 8802232) has the molecular formula C22H14ClNO4 and a molecular weight of 391.81 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate
PubChem CID8802232
Molecular FormulaC22H14ClNO4
Molecular Weight391.81 g/mol
Exact Mass391.06
IUPAC Name(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate
SMILESCOc1cc(C#N)cc(Cl)c1OC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H14ClNO4/c1-26-19-11-13(12-24)10-16(23)21(19)28-22(25)20-14-6-2-4-8-17(14)27-18-9-5-3-7-15(18)20/h2-11,20H,1H3
InChIKeyQWRMZYFMWQYORO-UHFFFAOYSA-N
XLogP5.06
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
CID 8802223
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
(2-methoxy-4-methoxycarbonylphenyl) 9H-xanthene-9-carboxylate
CID 8840283
(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8802146
(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8802243
(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate
CID 3959169
N-(3,4,5-trimethoxyphenyl)-9H-xanthene-9-carboxamide
CID 2987222
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990
N-benzyl-2-(2-chloro-4-cyano-6-methoxyphenoxy)acetamide
CID 7893217
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
methyl 2-[[2-(2-chloro-4-cyano-6-methoxyphenoxy)acetyl]amino]benzoate
CID 7893243
(4-tert-butylphenyl) 9H-xanthene-9-carboxylate
CID 2801648

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate?
The IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate (CID 8802232) is (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate.
What is the SMILES notation for (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate?
The canonical SMILES for (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate is COc1cc(C#N)cc(Cl)c1OC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate?
The InChIKey is QWRMZYFMWQYORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO4/c1-26-19-11-13(12-24)10-16(23)21(19)28-22(25)20-14-6-2-4-8-17(14)27-18-9-5-3-7-15(18)20/h2-11,20H,1H3.
What are the key properties of (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate?
(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate has a molecular weight of 391.81 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate is sourced from PubChem (CID 8802232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).