4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid

C23H21BrO5 — CID 160999452

IUPAC4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(C)c2)cc1.Cc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H14O3.C8H7BrO2/c1-10-9-12(5-8-14(10)15(16)17)11-3-6-13(18-2)7-4-11;1-5-4-6(9)2-3-7(5)8(10)11/h3-9H,1-2H3,(H,16,17);2-4H,1H3,(H,10,11)
InChIKeyTVRCPRNQINKCKS-UHFFFAOYSA-N
MW457.32 g/mol
LogP5.82
Rot. Bonds4

About 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid

4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid (PubChem CID 160999452) has the molecular formula C23H21BrO5 and a molecular weight of 457.32 g/mol. Its IUPAC name is 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid
PubChem CID160999452
Molecular FormulaC23H21BrO5
Molecular Weight457.32 g/mol
Exact Mass456.06
IUPAC Name4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(C)c2)cc1.Cc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H14O3.C8H7BrO2/c1-10-9-12(5-8-14(10)15(16)17)11-3-6-13(18-2)7-4-11;1-5-4-6(9)2-3-7(5)8(10)11/h3-9H,1-2H3,(H,16,17);2-4H,1H3,(H,10,11)
InChIKeyTVRCPRNQINKCKS-UHFFFAOYSA-N
XLogP5.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82082007
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
2-ethenyl-5-(4-methoxyphenyl)benzoic acid
CID 91479677
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
1-(2-bromo-4-methoxyphenyl)ethanone;1-(2-bromo-4-phenylphenyl)ethanone
CID 70275745
5-methoxy-2-(4-phenylbenzoyl)benzoic acid
CID 69209013

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid?
The IUPAC name of 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid (CID 160999452) is 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid?
The canonical SMILES for 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)c(C)c2)cc1.Cc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid?
The InChIKey is TVRCPRNQINKCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3.C8H7BrO2/c1-10-9-12(5-8-14(10)15(16)17)11-3-6-13(18-2)7-4-11;1-5-4-6(9)2-3-7(5)8(10)11/h3-9H,1-2H3,(H,16,17);2-4H,1H3,(H,10,11).
What are the key properties of 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid?
4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid has a molecular weight of 457.32 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylbenzoic acid;4-(4-methoxyphenyl)-2-methylbenzoic acid is sourced from PubChem (CID 160999452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).