2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid

C19H20Cl2O5 — CID 159639357

IUPAC2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid
SMILESCOc1ccc(C(=O)Cl)c(CCCl)c1.COc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C10H10Cl2O2.C9H10O3/c1-14-8-2-3-9(10(12)13)7(6-8)4-5-11;1-6-5-7(12-2)3-4-8(6)9(10)11/h2-3,6H,4-5H2,1H3;3-5H,1-2H3,(H,10,11)
InChIKeyMQDOQEKFHPMAHX-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.56
Rot. Bonds6

About 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid

2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid (PubChem CID 159639357) has the molecular formula C19H20Cl2O5 and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid
PubChem CID159639357
Molecular FormulaC19H20Cl2O5
Molecular Weight399.27 g/mol
Exact Mass398.07
IUPAC Name2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid
SMILESCOc1ccc(C(=O)Cl)c(CCCl)c1.COc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C10H10Cl2O2.C9H10O3/c1-14-8-2-3-9(10(12)13)7(6-8)4-5-11;1-6-5-7(12-2)3-4-8(6)9(10)11/h2-3,6H,4-5H2,1H3;3-5H,1-2H3,(H,10,11)
InChIKeyMQDOQEKFHPMAHX-UHFFFAOYSA-N
XLogP4.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
4-methoxy-2-(2-oxoethyl)benzoic acid
CID 75466148
2-heptyl-4-methoxybenzoic acid
CID 174870119
4-chloro-2-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226268
2-[2-(furan-3-yl)ethyl]-4-methoxybenzoic acid
CID 167607988
4-methoxy-2-methyl-1-[1,2,2-tris(4-methoxy-2-methylphenyl)ethenyl]benzene
CID 102177256
2-chloro-4-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226266
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid
CID 90387151
4-methoxy-2,6-dimethylbenzoyl chloride
CID 12624144

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid?
The IUPAC name of 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid (CID 159639357) is 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid.
What is the SMILES notation for 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid?
The canonical SMILES for 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid is COc1ccc(C(=O)Cl)c(CCCl)c1.COc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid?
The InChIKey is MQDOQEKFHPMAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2.C9H10O3/c1-14-8-2-3-9(10(12)13)7(6-8)4-5-11;1-6-5-7(12-2)3-4-8(6)9(10)11/h2-3,6H,4-5H2,1H3;3-5H,1-2H3,(H,10,11).
What are the key properties of 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid?
2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid has a molecular weight of 399.27 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid is sourced from PubChem (CID 159639357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).