4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate

C18H14Cl2O7 — CID 162051052

IUPAC4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
SMILESCOC(=O)c1cc(Cl)ccc1C(=O)O.COC(=O)c1cc(Cl)ccc1C=O
InChIInChI=1S/C9H7ClO4.C9H7ClO3/c1-14-9(13)7-4-5(10)2-3-6(7)8(11)12;1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3,(H,11,12);2-5H,1H3
InChIKeyYYNZEDRCILZHND-UHFFFAOYSA-N
MW413.21 g/mol
LogP3.76
Rot. Bonds4

About 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate

4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate (PubChem CID 162051052) has the molecular formula C18H14Cl2O7 and a molecular weight of 413.21 g/mol. Its IUPAC name is 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate.

Molecular Properties

Compound Name4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
PubChem CID162051052
Molecular FormulaC18H14Cl2O7
Molecular Weight413.21 g/mol
Exact Mass412.01
IUPAC Name4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
SMILESCOC(=O)c1cc(Cl)ccc1C(=O)O.COC(=O)c1cc(Cl)ccc1C=O
InChIInChI=1S/C9H7ClO4.C9H7ClO3/c1-14-9(13)7-4-5(10)2-3-6(7)8(11)12;1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3,(H,11,12);2-5H,1H3
InChIKeyYYNZEDRCILZHND-UHFFFAOYSA-N
XLogP3.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
CID 18424533
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
4-(5-chloro-2-methoxycarbonylphenyl)-6-methylpyridine-3-carboxylic acid
CID 166163521
methyl 2-chloro-5-formyl-4-hydroxybenzoate
CID 130063171
(5-chloro-2-methoxycarbonylphenoxy)boronic acid
CID 142796908
2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid
CID 158790504
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354
4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate?
The IUPAC name of 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate (CID 162051052) is 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate.
What is the SMILES notation for 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate?
The canonical SMILES for 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate is COC(=O)c1cc(Cl)ccc1C(=O)O.COC(=O)c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate?
The InChIKey is YYNZEDRCILZHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4.C9H7ClO3/c1-14-9(13)7-4-5(10)2-3-6(7)8(11)12;1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3,(H,11,12);2-5H,1H3.
What are the key properties of 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate?
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate has a molecular weight of 413.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate is sourced from PubChem (CID 162051052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).