3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid

C13H13ClO4 — CID 23114944

IUPAC3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
SMILESC#CCOc1cc(Cl)c(CCC(=O)O)cc1OC
InChIInChI=1S/C13H13ClO4/c1-3-6-18-12-8-10(14)9(4-5-13(15)16)7-11(12)17-2/h1,7-8H,4-6H2,2H3,(H,15,16)
InChIKeyBZWPPJMLGYHBKN-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.38
Rot. Bonds6

About 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid

3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid (PubChem CID 23114944) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
PubChem CID23114944
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
SMILESC#CCOc1cc(Cl)c(CCC(=O)O)cc1OC
InChIInChI=1S/C13H13ClO4/c1-3-6-18-12-8-10(14)9(4-5-13(15)16)7-11(12)17-2/h1,7-8H,4-6H2,2H3,(H,15,16)
InChIKeyBZWPPJMLGYHBKN-UHFFFAOYSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
CID 58655121
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117434580
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide
CID 58655040
3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid
CID 82268203
2-[5-chloro-4-(hydroxymethyl)-2-methoxyphenoxy]acetic acid
CID 97179048
5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71653531
4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid
CID 54785552
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid (CID 23114944) is 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid is C#CCOc1cc(Cl)c(CCC(=O)O)cc1OC.
What is the InChIKey of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid?
The InChIKey is BZWPPJMLGYHBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-3-6-18-12-8-10(14)9(4-5-13(15)16)7-11(12)17-2/h1,7-8H,4-6H2,2H3,(H,15,16).
What are the key properties of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid?
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid has a molecular weight of 268.70 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid is sourced from PubChem (CID 23114944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).