2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid

C30H33F3O2 — CID 158488483

IUPAC2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid
SMILESCc1cc(CC(CCCCCc2ccccc2)Cc2cccc(CC(=O)O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33F3O2/c1-22-15-27(20-28(16-22)30(31,32)33)19-24(12-7-3-6-11-23-9-4-2-5-10-23)17-25-13-8-14-26(18-25)21-29(34)35/h2,4-5,8-10,13-16,18,20,24H,3,6-7,11-12,17,19,21H2,1H3,(H,34,35)
InChIKeyYWDIFPWISHFZIK-UHFFFAOYSA-N
MW482.59 g/mol
LogP7.85
Rot. Bonds12

About 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid

2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid (PubChem CID 158488483) has the molecular formula C30H33F3O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid
PubChem CID158488483
Molecular FormulaC30H33F3O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid
SMILESCc1cc(CC(CCCCCc2ccccc2)Cc2cccc(CC(=O)O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33F3O2/c1-22-15-27(20-28(16-22)30(31,32)33)19-24(12-7-3-6-11-23-9-4-2-5-10-23)17-25-13-8-14-26(18-25)21-29(34)35/h2,4-5,8-10,13-16,18,20,24H,3,6-7,11-12,17,19,21H2,1H3,(H,34,35)
InChIKeyYWDIFPWISHFZIK-UHFFFAOYSA-N
XLogP7.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid
CID 170109977
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
2-[3-[[3-[(4-tert-butylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]acetic acid;carbon dioxide;N-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-phenylpentan-1-amine;4-[[(3-methylphenyl)methyl-[5-(4-methylphenyl)pentyl]amino]methyl]benzoic acid;[4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-phenylphenyl)methylamino]propyl]amino]methyl]phenyl] formate
CID 160965104
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
2-(3-benzylphenyl)acetic acid
CID 22590987
6-benzyldecylbenzene
CID 54156815
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
2-[2-methylpropyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 119192810
(2R)-2-(3-methylphenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541174

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid (CID 158488483) is 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid is Cc1cc(CC(CCCCCc2ccccc2)Cc2cccc(CC(=O)O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid?
The InChIKey is YWDIFPWISHFZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O2/c1-22-15-27(20-28(16-22)30(31,32)33)19-24(12-7-3-6-11-23-9-4-2-5-10-23)17-25-13-8-14-26(18-25)21-29(34)35/h2,4-5,8-10,13-16,18,20,24H,3,6-7,11-12,17,19,21H2,1H3,(H,34,35).
What are the key properties of 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid?
2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid has a molecular weight of 482.59 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid is sourced from PubChem (CID 158488483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).