2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid

C25H22O4 — CID 23122395

IUPAC2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid
SMILESCc1ccc(C#CCOc2cc(C)ccc2Oc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C25H22O4/c1-17-9-12-20(13-10-17)6-5-15-28-24-16-18(2)11-14-23(24)29-22-8-4-7-21(19(22)3)25(26)27/h4,7-14,16H,15H2,1-3H3,(H,26,27)
InChIKeyHBZAQPCHODBPJP-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.53
Rot. Bonds5

About 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid

2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid (PubChem CID 23122395) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid
PubChem CID23122395
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid
SMILESCc1ccc(C#CCOc2cc(C)ccc2Oc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C25H22O4/c1-17-9-12-20(13-10-17)6-5-15-28-24-16-18(2)11-14-23(24)29-22-8-4-7-21(19(22)3)25(26)27/h4,7-14,16H,15H2,1-3H3,(H,26,27)
InChIKeyHBZAQPCHODBPJP-UHFFFAOYSA-N
XLogP5.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.53
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-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
2-methyl-3-[(4-methyl-2-pyridinyl)oxy]benzoic acid
CID 82830521
2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid
CID 23122371
2-methyl-3-(3-phenylprop-2-ynoxy)phenol
CID 62339193
3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122355
5-methyl-2-(2-propoxyphenoxy)benzoic acid
CID 62514617
3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid
CID 23122318
2-[2-(carboxymethyl)-5-methylphenoxy]benzoic acid
CID 19102969
2-(2-hydroxy-5-methylphenoxy)benzoic acid
CID 14221471
3-hexoxy-2-methylbenzoic acid
CID 82826739
N-methyl-1-[5-methyl-2-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340692
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid?
The IUPAC name of 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid (CID 23122395) is 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid.
What is the SMILES notation for 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid?
The canonical SMILES for 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid is Cc1ccc(C#CCOc2cc(C)ccc2Oc2cccc(C(=O)O)c2C)cc1.
What is the InChIKey of 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid?
The InChIKey is HBZAQPCHODBPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-17-9-12-20(13-10-17)6-5-15-28-24-16-18(2)11-14-23(24)29-22-8-4-7-21(19(22)3)25(26)27/h4,7-14,16H,15H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid?
2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid has a molecular weight of 386.45 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid is sourced from PubChem (CID 23122395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).