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

C29H34O5 — CID 66862099

IUPAC2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
SMILESCOc1cc(C(O)[C@H](CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C29H34O5/c1-20-26(33-2)18-25(19-27(20)34-3)29(32)24(11-7-10-21-8-5-4-6-9-21)16-22-12-14-23(15-13-22)17-28(30)31/h4-6,8-9,12-15,18-19,24,29,32H,7,10-11,16-17H2,1-3H3,(H,30,31)/t24-,29?/m1/s1
InChIKeyZBJVIRPPTOCVAK-OEXUWWALSA-N
MW462.59 g/mol
LogP5.55
Rot. Bonds12

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

2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid (PubChem CID 66862099) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
PubChem CID66862099
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
SMILESCOc1cc(C(O)[C@H](CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C29H34O5/c1-20-26(33-2)18-25(19-27(20)34-3)29(32)24(11-7-10-21-8-5-4-6-9-21)16-22-12-14-23(15-13-22)17-28(30)31/h4-6,8-9,12-15,18-19,24,29,32H,7,10-11,16-17H2,1-3H3,(H,30,31)/t24-,29?/m1/s1
InChIKeyZBJVIRPPTOCVAK-OEXUWWALSA-N
XLogP5.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
CID 23138035
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
(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
CID 66862880
3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid
CID 66862232
3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid
CID 66862235

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid (CID 66862099) is 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid is COc1cc(C(O)[C@H](CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid?
The InChIKey is ZBJVIRPPTOCVAK-OEXUWWALSA-N. The full InChI is InChI=1S/C29H34O5/c1-20-26(33-2)18-25(19-27(20)34-3)29(32)24(11-7-10-21-8-5-4-6-9-21)16-22-12-14-23(15-13-22)17-28(30)31/h4-6,8-9,12-15,18-19,24,29,32H,7,10-11,16-17H2,1-3H3,(H,30,31)/t24-,29?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid?
2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid has a molecular weight of 462.59 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid is sourced from PubChem (CID 66862099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).