3-(3,4-dimethylphenyl)-3-phenylpropanoic acid

C34H36O4 — CID 166063960

IUPAC3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccccc2)cc1C.Cc1ccc(C(CC(=O)O)c2ccccc2)cc1C
InChIInChI=1S/2C17H18O2/c2*1-12-8-9-15(10-13(12)2)16(11-17(18)19)14-6-4-3-5-7-14/h2*3-10,16H,11H2,1-2H3,(H,18,19)
InChIKeyHOMUPODLZLCOMZ-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.82
Rot. Bonds8

About 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid

3-(3,4-dimethylphenyl)-3-phenylpropanoic acid (PubChem CID 166063960) has the molecular formula C34H36O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
PubChem CID166063960
Molecular FormulaC34H36O4
Molecular Weight508.66 g/mol
Exact Mass508.26
IUPAC Name3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccccc2)cc1C.Cc1ccc(C(CC(=O)O)c2ccccc2)cc1C
InChIInChI=1S/2C17H18O2/c2*1-12-8-9-15(10-13(12)2)16(11-17(18)19)14-6-4-3-5-7-14/h2*3-10,16H,11H2,1-2H3,(H,18,19)
InChIKeyHOMUPODLZLCOMZ-UHFFFAOYSA-N
XLogP7.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773
(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
CID 42073733
3-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanoic acid
CID 82049898
5-amino-5-(3,4-dimethylphenyl)-3-methylpentanoic acid
CID 62941465
3-(2,6-dimethoxyphenyl)-3-phenylpropanoic acid
CID 175042356
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
N-[(3,4-dimethylphenyl)-phenylmethyl]butanamide
CID 43011406
(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide
CID 32576695
3,3-diphenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 3112974
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid (CID 166063960) is 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid is Cc1ccc(C(CC(=O)O)c2ccccc2)cc1C.Cc1ccc(C(CC(=O)O)c2ccccc2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid?
The InChIKey is HOMUPODLZLCOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18O2/c2*1-12-8-9-15(10-13(12)2)16(11-17(18)19)14-6-4-3-5-7-14/h2*3-10,16H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid?
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid has a molecular weight of 508.66 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 166063960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).