5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid

C18H20O3 — CID 116545184

IUPAC5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(CC(C)C)c2)c(C(=O)O)c1
InChIInChI=1S/C18H20O3/c1-12(2)9-13-5-4-6-14(10-13)16-8-7-15(21-3)11-17(16)18(19)20/h4-8,10-12H,9H2,1-3H3,(H,19,20)
InChIKeyRPGOHYYNTJUJCO-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.26
Rot. Bonds5

About 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid

5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid (PubChem CID 116545184) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid
PubChem CID116545184
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(CC(C)C)c2)c(C(=O)O)c1
InChIInChI=1S/C18H20O3/c1-12(2)9-13-5-4-6-14(10-13)16-8-7-15(21-3)11-17(16)18(19)20/h4-8,10-12H,9H2,1-3H3,(H,19,20)
InChIKeyRPGOHYYNTJUJCO-UHFFFAOYSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methoxy-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423926
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
2-(3-acetamidophenyl)-5-methoxybenzoic acid
CID 53227035
2-methoxy-6-[3-(2-methylpropyl)phenyl]naphthalene
CID 173309797
3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid
CID 116545176
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
2-[3-iodo-4-(3-iodophenyl)phenyl]-5-methoxybenzoic acid
CID 130342644
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
5-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228883
2-(furan-3-yl)-5-methoxybenzoic acid
CID 63948118
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid?
The IUPAC name of 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid (CID 116545184) is 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid?
The canonical SMILES for 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid is COc1ccc(-c2cccc(CC(C)C)c2)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid?
The InChIKey is RPGOHYYNTJUJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12(2)9-13-5-4-6-14(10-13)16-8-7-15(21-3)11-17(16)18(19)20/h4-8,10-12H,9H2,1-3H3,(H,19,20).
What are the key properties of 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid?
5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid is sourced from PubChem (CID 116545184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).