3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid

C15H21ClO4 — CID 82268203

IUPAC3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid
SMILESCCCOc1cc(Cl)c(CCC(=O)O)cc1OCCC
InChIInChI=1S/C15H21ClO4/c1-3-7-19-13-9-11(5-6-15(17)18)12(16)10-14(13)20-8-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyXKXWEQXSKUUUNP-UHFFFAOYSA-N
MW300.78 g/mol
LogP3.93
Rot. Bonds9

About 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid

3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid (PubChem CID 82268203) has the molecular formula C15H21ClO4 and a molecular weight of 300.78 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid
PubChem CID82268203
Molecular FormulaC15H21ClO4
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Name3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid
SMILESCCCOc1cc(Cl)c(CCC(=O)O)cc1OCCC
InChIInChI=1S/C15H21ClO4/c1-3-7-19-13-9-11(5-6-15(17)18)12(16)10-14(13)20-8-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyXKXWEQXSKUUUNP-UHFFFAOYSA-N
XLogP3.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]acetic acid
CID 66532195
3-(3,5-dichloro-2-propoxyphenyl)propanoic acid
CID 82267091
methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate
CID 82551620
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
CID 23114944
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117434580
2-chloro-5-methoxy-4-propoxybenzoic acid
CID 66528858
2-(2,4-dichloro-6-propoxyphenyl)acetic acid
CID 82554118
3-(3,5-dimethyl-2-propoxyphenyl)propanoic acid
CID 82053234
3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174458821
3-(2,5-dichloro-4-fluorophenyl)propanoic acid
CID 84699843
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
CID 101357364

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid (CID 82268203) is 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid is CCCOc1cc(Cl)c(CCC(=O)O)cc1OCCC.
What is the InChIKey of 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid?
The InChIKey is XKXWEQXSKUUUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4/c1-3-7-19-13-9-11(5-6-15(17)18)12(16)10-14(13)20-8-4-2/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid?
3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid has a molecular weight of 300.78 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid is sourced from PubChem (CID 82268203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).