2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid

C11H13ClO5 — CID 117406003

IUPAC2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc(CC(=O)O)c(OC)c(Cl)c1OC
InChIInChI=1S/C11H13ClO5/c1-15-7-4-6(5-8(13)14)10(16-2)9(12)11(7)17-3/h4H,5H2,1-3H3,(H,13,14)
InChIKeyNVNAORHUQGRHKZ-UHFFFAOYSA-N
MW260.67 g/mol
LogP1.99
Rot. Bonds5

About 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid

2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid (PubChem CID 117406003) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
PubChem CID117406003
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc(CC(=O)O)c(OC)c(Cl)c1OC
InChIInChI=1S/C11H13ClO5/c1-15-7-4-6(5-8(13)14)10(16-2)9(12)11(7)17-3/h4H,5H2,1-3H3,(H,13,14)
InChIKeyNVNAORHUQGRHKZ-UHFFFAOYSA-N
XLogP1.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-hydroxy-2-methoxy-5-methylphenyl)acetic acid
CID 84794027
2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid
CID 19770776
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457
2-(3-bromo-2-fluoro-4,5-dimethoxyphenyl)acetic acid
CID 117472876
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
2-(2-bromo-4-chloro-5-methoxyphenyl)acetic acid
CID 84811630
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
(3-chloro-2-ethyl-4,5-dimethoxyphenyl)methanesulfonyl chloride
CID 117498210

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid?
The IUPAC name of 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid (CID 117406003) is 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid?
The canonical SMILES for 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid is COc1cc(CC(=O)O)c(OC)c(Cl)c1OC.
What is the InChIKey of 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid?
The InChIKey is NVNAORHUQGRHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-15-7-4-6(5-8(13)14)10(16-2)9(12)11(7)17-3/h4H,5H2,1-3H3,(H,13,14).
What are the key properties of 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid?
2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid has a molecular weight of 260.67 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid is sourced from PubChem (CID 117406003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).