ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate

C12H13ClO5 — CID 102368936

IUPACethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate
SMILESCCOC(=O)c1c(OC)cc(OC)c(Cl)c1C=O
InChIInChI=1S/C12H13ClO5/c1-4-18-12(15)10-7(6-14)11(13)9(17-3)5-8(10)16-2/h5-6H,4H2,1-3H3
InChIKeyTWWCIWLCIMECJC-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.35
Rot. Bonds5

About ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate

ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate (PubChem CID 102368936) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate
PubChem CID102368936
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Nameethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate
SMILESCCOC(=O)c1c(OC)cc(OC)c(Cl)c1C=O
InChIInChI=1S/C12H13ClO5/c1-4-18-12(15)10-7(6-14)11(13)9(17-3)5-8(10)16-2/h5-6H,4H2,1-3H3
InChIKeyTWWCIWLCIMECJC-UHFFFAOYSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
CID 10871806
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
CID 171019605
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 4-chloro-2-(difluoromethyl)-5-methoxypyridine-3-carboxylate
CID 134684705
ethyl 7-formyl-4,6-dimethoxy-1-benzofuran-2-carboxylate
CID 134924711
ethyl 6-chloro-7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 164549234
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139767095
2,4-dichloro-3-ethenyl-1,5-dimethoxybenzene
CID 134457567

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate?
The IUPAC name of ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate (CID 102368936) is ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate.
What is the SMILES notation for ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate?
The canonical SMILES for ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate is CCOC(=O)c1c(OC)cc(OC)c(Cl)c1C=O.
What is the InChIKey of ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate?
The InChIKey is TWWCIWLCIMECJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-4-18-12(15)10-7(6-14)11(13)9(17-3)5-8(10)16-2/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate?
ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate has a molecular weight of 272.68 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate is sourced from PubChem (CID 102368936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).