(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate

C17H12ClNO5 — CID 55966784

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1cccc2c1OCO2
InChIInChI=1S/C17H12ClNO5/c1-2-21-14-7-10(8-19)6-12(18)16(14)24-17(20)11-4-3-5-13-15(11)23-9-22-13/h3-7H,2,9H2,1H3
InChIKeyMOLGHXVQNBDKGT-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.56
Rot. Bonds4

About (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate

(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate (PubChem CID 55966784) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
PubChem CID55966784
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1cccc2c1OCO2
InChIInChI=1S/C17H12ClNO5/c1-2-21-14-7-10(8-19)6-12(18)16(14)24-17(20)11-4-3-5-13-15(11)23-9-22-13/h3-7H,2,9H2,1H3
InChIKeyMOLGHXVQNBDKGT-UHFFFAOYSA-N
XLogP3.56
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate
CID 34133634
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate
CID 37006827
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
CID 55861825
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8624303

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate (CID 55966784) is (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate is CCOc1cc(C#N)cc(Cl)c1OC(=O)c1cccc2c1OCO2.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate?
The InChIKey is MOLGHXVQNBDKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5/c1-2-21-14-7-10(8-19)6-12(18)16(14)24-17(20)11-4-3-5-13-15(11)23-9-22-13/h3-7H,2,9H2,1H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate?
(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate has a molecular weight of 345.74 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 55966784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).