2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid

C23H28O3 — CID 58150506

IUPAC2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid
SMILESCc1cccc(-c2cc(C(CC(C)C)C(=O)O)ccc2OCC2CC2)c1
InChIInChI=1S/C23H28O3/c1-15(2)11-21(23(24)25)19-9-10-22(26-14-17-7-8-17)20(13-19)18-6-4-5-16(3)12-18/h4-6,9-10,12-13,15,17,21H,7-8,11,14H2,1-3H3,(H,24,25)
InChIKeyZZVDJCKANZEKKZ-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.67
Rot. Bonds8

About 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid

2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid (PubChem CID 58150506) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid
PubChem CID58150506
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid
SMILESCc1cccc(-c2cc(C(CC(C)C)C(=O)O)ccc2OCC2CC2)c1
InChIInChI=1S/C23H28O3/c1-15(2)11-21(23(24)25)19-9-10-22(26-14-17-7-8-17)20(13-19)18-6-4-5-16(3)12-18/h4-6,9-10,12-13,15,17,21H,7-8,11,14H2,1-3H3,(H,24,25)
InChIKeyZZVDJCKANZEKKZ-UHFFFAOYSA-N
XLogP5.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid (CID 58150506) is 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid is Cc1cccc(-c2cc(C(CC(C)C)C(=O)O)ccc2OCC2CC2)c1.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid?
The InChIKey is ZZVDJCKANZEKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-15(2)11-21(23(24)25)19-9-10-22(26-14-17-7-8-17)20(13-19)18-6-4-5-16(3)12-18/h4-6,9-10,12-13,15,17,21H,7-8,11,14H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid?
2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid has a molecular weight of 352.47 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 58150506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).