3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid

C17H16O3 — CID 114522408

IUPAC3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(OC2CC2)c1
InChIInChI=1S/C17H16O3/c1-11-15(6-3-7-16(11)17(18)19)12-4-2-5-14(10-12)20-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,18,19)
InChIKeyHLLUIDJSEPFYPQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.90
Rot. Bonds4

About 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid

3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid (PubChem CID 114522408) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid
PubChem CID114522408
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(OC2CC2)c1
InChIInChI=1S/C17H16O3/c1-11-15(6-3-7-16(11)17(18)19)12-4-2-5-14(10-12)20-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,18,19)
InChIKeyHLLUIDJSEPFYPQ-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid?
The IUPAC name of 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid (CID 114522408) is 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1cccc(OC2CC2)c1.
What is the InChIKey of 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid?
The InChIKey is HLLUIDJSEPFYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-15(6-3-7-16(11)17(18)19)12-4-2-5-14(10-12)20-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid?
3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid is sourced from PubChem (CID 114522408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).