2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid

C28H32O5 — CID 23138035

IUPAC2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
SMILESCOc1cc(C(O)C(CCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H32O5/c1-19-25(32-2)17-24(18-26(19)33-3)28(31)23(14-13-20-7-5-4-6-8-20)15-21-9-11-22(12-10-21)16-27(29)30/h4-12,17-18,23,28,31H,13-16H2,1-3H3,(H,29,30)
InChIKeyRKJRYNNOIDZNRM-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.16
Rot. Bonds11

About 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid

2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid (PubChem CID 23138035) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
PubChem CID23138035
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
SMILESCOc1cc(C(O)C(CCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H32O5/c1-19-25(32-2)17-24(18-26(19)33-3)28(31)23(14-13-20-7-5-4-6-8-20)15-21-9-11-22(12-10-21)16-27(29)30/h4-12,17-18,23,28,31H,13-16H2,1-3H3,(H,29,30)
InChIKeyRKJRYNNOIDZNRM-UHFFFAOYSA-N
XLogP5.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
CID 66862679
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid
CID 66862842
3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid
CID 66861760
methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate
CID 70804188
2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 23138043
4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid
CID 23138068
2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid
CID 23137961
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid
CID 66862773
methyl 2-[4-[(2R)-1,4-diphenylbutan-2-yl]phenyl]acetate
CID 170179380
(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
CID 66862880
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid (CID 23138035) is 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid is COc1cc(C(O)C(CCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid?
The InChIKey is RKJRYNNOIDZNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O5/c1-19-25(32-2)17-24(18-26(19)33-3)28(31)23(14-13-20-7-5-4-6-8-20)15-21-9-11-22(12-10-21)16-27(29)30/h4-12,17-18,23,28,31H,13-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid?
2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid has a molecular weight of 448.56 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid is sourced from PubChem (CID 23138035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).