2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid

C27H28F2O4 — CID 23138043

IUPAC2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(CCCc2ccccc2)C(O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C27H28F2O4/c28-27(29)33-24-15-13-22(14-16-24)26(32)23(8-4-7-19-5-2-1-3-6-19)17-20-9-11-21(12-10-20)18-25(30)31/h1-3,5-6,9-16,23,26-27,32H,4,7-8,17-18H2,(H,30,31)
InChIKeyMUHMWDGVVSMQCK-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.83
Rot. Bonds12

About 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid

2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid (PubChem CID 23138043) has the molecular formula C27H28F2O4 and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
PubChem CID23138043
Molecular FormulaC27H28F2O4
Molecular Weight454.51 g/mol
Exact Mass454.20
IUPAC Name2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(CCCc2ccccc2)C(O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C27H28F2O4/c28-27(29)33-24-15-13-22(14-16-24)26(32)23(8-4-7-19-5-2-1-3-6-19)17-20-9-11-21(12-10-20)18-25(30)31/h1-3,5-6,9-16,23,26-27,32H,4,7-8,17-18H2,(H,30,31)
InChIKeyMUHMWDGVVSMQCK-UHFFFAOYSA-N
XLogP5.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 66862099
2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid
CID 23137961
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid
CID 176955943
2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
CID 23138035
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125
methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate
CID 70804188
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-phenylpropanamide
CID 111424772
4-[[4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511928
2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
CID 66862679
3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
2-[4-(carboxymethyl)phenoxy]-2-phenylacetic acid
CID 12754883

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid (CID 23138043) is 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid is O=C(O)Cc1ccc(CC(CCCc2ccccc2)C(O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid?
The InChIKey is MUHMWDGVVSMQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2O4/c28-27(29)33-24-15-13-22(14-16-24)26(32)23(8-4-7-19-5-2-1-3-6-19)17-20-9-11-21(12-10-20)18-25(30)31/h1-3,5-6,9-16,23,26-27,32H,4,7-8,17-18H2,(H,30,31).
What are the key properties of 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid?
2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid has a molecular weight of 454.51 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid is sourced from PubChem (CID 23138043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).