3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid

C13H17ClO3 — CID 117395312

IUPAC3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(CCC(=O)O)c1C(C)C
InChIInChI=1S/C13H17ClO3/c1-8(2)13-9(4-5-12(15)16)6-10(14)7-11(13)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeySCXDQDSCXMZWDU-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.49
Rot. Bonds5

About 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid

3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid (PubChem CID 117395312) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
PubChem CID117395312
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(CCC(=O)O)c1C(C)C
InChIInChI=1S/C13H17ClO3/c1-8(2)13-9(4-5-12(15)16)6-10(14)7-11(13)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeySCXDQDSCXMZWDU-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430045
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
CID 82265884
(5-chloro-3-methoxy-2-propan-2-ylphenyl)methanamine
CID 84680067
4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
CID 117430020
3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117432171
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117434580
2-amino-1-(5-chloro-3-methoxy-2-propan-2-ylphenyl)ethanone
CID 84702895
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid
CID 113438941
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid (CID 117395312) is 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid is COc1cc(Cl)cc(CCC(=O)O)c1C(C)C.
What is the InChIKey of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid?
The InChIKey is SCXDQDSCXMZWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8(2)13-9(4-5-12(15)16)6-10(14)7-11(13)17-3/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid?
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117395312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).