3-chloro-4,5-diethoxybenzoate

C11H12ClO4- — CID 7326781

IUPAC3-chloro-4,5-diethoxybenzoate
SMILESCCOc1cc(C(=O)[O-])cc(Cl)c1OCC
InChIInChI=1S/C11H13ClO4/c1-3-15-9-6-7(11(13)14)5-8(12)10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)/p-1
InChIKeyMEADRIRYKFSBDO-UHFFFAOYSA-M
MW243.67 g/mol
LogP1.50
Rot. Bonds5

About 3-chloro-4,5-diethoxybenzoate

3-chloro-4,5-diethoxybenzoate (PubChem CID 7326781) has the molecular formula C11H12ClO4- and a molecular weight of 243.67 g/mol. Its IUPAC name is 3-chloro-4,5-diethoxybenzoate.

Molecular Properties

Compound Name3-chloro-4,5-diethoxybenzoate
PubChem CID7326781
Molecular FormulaC11H12ClO4-
Molecular Weight243.67 g/mol
Exact Mass243.04
IUPAC Name3-chloro-4,5-diethoxybenzoate
SMILESCCOc1cc(C(=O)[O-])cc(Cl)c1OCC
InChIInChI=1S/C11H13ClO4/c1-3-15-9-6-7(11(13)14)5-8(12)10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)/p-1
InChIKeyMEADRIRYKFSBDO-UHFFFAOYSA-M
XLogP1.50
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 8706924
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
3-chloro-4-ethoxybenzoate
CID 6927202
1-(3-chloro-5-ethoxy-4-methoxyphenyl)propan-1-one
CID 83952614
4-[(3,5-dichloro-4-ethoxybenzoyl)amino]benzoate
CID 7412426
3-chloro-4,5-diethoxyaniline
CID 13335752
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799
methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
CID 83952664
N-(3-chloro-4,5-diethoxyphenyl)propanamide
CID 13343225
3-[(3,5-dichloro-4-ethoxybenzoyl)amino]benzoate
CID 7309263
3-chloro-4,5-diethoxy-N-(2-ethylphenyl)benzamide
CID 5217703

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-diethoxybenzoate?
The IUPAC name of 3-chloro-4,5-diethoxybenzoate (CID 7326781) is 3-chloro-4,5-diethoxybenzoate.
What is the SMILES notation for 3-chloro-4,5-diethoxybenzoate?
The canonical SMILES for 3-chloro-4,5-diethoxybenzoate is CCOc1cc(C(=O)[O-])cc(Cl)c1OCC.
What is the InChIKey of 3-chloro-4,5-diethoxybenzoate?
The InChIKey is MEADRIRYKFSBDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13ClO4/c1-3-15-9-6-7(11(13)14)5-8(12)10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 3-chloro-4,5-diethoxybenzoate?
3-chloro-4,5-diethoxybenzoate has a molecular weight of 243.67 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-diethoxybenzoate is sourced from PubChem (CID 7326781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).