3-chloro-4-ethoxybenzoate

C9H8ClO3- — CID 6927202

IUPAC3-chloro-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)[O-])cc1Cl
InChIInChI=1S/C9H9ClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)/p-1
InChIKeyVGMJYTDQPWANJQ-UHFFFAOYSA-M
MW199.61 g/mol
LogP1.10
Rot. Bonds3

About 3-chloro-4-ethoxybenzoate

3-chloro-4-ethoxybenzoate (PubChem CID 6927202) has the molecular formula C9H8ClO3- and a molecular weight of 199.61 g/mol. Its IUPAC name is 3-chloro-4-ethoxybenzoate.

Molecular Properties

Compound Name3-chloro-4-ethoxybenzoate
PubChem CID6927202
Molecular FormulaC9H8ClO3-
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name3-chloro-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)[O-])cc1Cl
InChIInChI=1S/C9H9ClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)/p-1
InChIKeyVGMJYTDQPWANJQ-UHFFFAOYSA-M
XLogP1.10
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
3-ethoxy-4-methoxybenzoate
CID 7020473
3-chloro-4,5-diethoxybenzoate
CID 7326781
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
3-chloro-4-[(3-chlorophenyl)methoxy]benzoate
CID 8707027
1-(3-chloro-4-ethoxyphenyl)-2-(ethylamino)propan-1-one
CID 112512675
3-chloro-N-(4-chlorophenyl)-4-ethoxybenzamide
CID 876518
3-chloro-4-ethoxy-N-(2-methylpropyl)benzamide
CID 1250371
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxybenzoate?
The IUPAC name of 3-chloro-4-ethoxybenzoate (CID 6927202) is 3-chloro-4-ethoxybenzoate.
What is the SMILES notation for 3-chloro-4-ethoxybenzoate?
The canonical SMILES for 3-chloro-4-ethoxybenzoate is CCOc1ccc(C(=O)[O-])cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxybenzoate?
The InChIKey is VGMJYTDQPWANJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)/p-1.
What are the key properties of 3-chloro-4-ethoxybenzoate?
3-chloro-4-ethoxybenzoate has a molecular weight of 199.61 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxybenzoate is sourced from PubChem (CID 6927202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).