3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid

C16H15ClO4 — CID 102670098

IUPAC3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
SMILESCOc1cccc(COCc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C16H15ClO4/c1-20-14-4-2-3-11(7-14)9-21-10-13-6-5-12(16(18)19)8-15(13)17/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeyWLGGEJZZTUTPNT-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.76
Rot. Bonds6

About 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid

3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid (PubChem CID 102670098) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
PubChem CID102670098
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
SMILESCOc1cccc(COCc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C16H15ClO4/c1-20-14-4-2-3-11(7-14)9-21-10-13-6-5-12(16(18)19)8-15(13)17/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeyWLGGEJZZTUTPNT-UHFFFAOYSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
5-fluoro-2-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 63292655
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689
1-(2-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethanone
CID 62031532
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
CID 102670114
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
CID 167567818
2-chloro-6-[(3-methoxyphenyl)methoxy]pyridine-4-carboxylic acid
CID 43343574
4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid
CID 141007935
3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
CID 102670177
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid (CID 102670098) is 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid is COc1cccc(COCc2ccc(C(=O)O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid?
The InChIKey is WLGGEJZZTUTPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4/c1-20-14-4-2-3-11(7-14)9-21-10-13-6-5-12(16(18)19)8-15(13)17/h2-8H,9-10H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid?
3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid is sourced from PubChem (CID 102670098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).