4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid

C29H35NO6 — CID 23138068

IUPAC4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid
SMILESCOc1cc(C(O)C(CCCc2ccccc2)Cn2ccc(C(=O)CCC(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C29H35NO6/c1-20-26(35-2)16-24(17-27(20)36-3)29(34)23(11-7-10-21-8-5-4-6-9-21)19-30-15-14-22(18-30)25(31)12-13-28(32)33/h4-6,8-9,14-18,23,29,34H,7,10-13,19H2,1-3H3,(H,32,33)
InChIKeySCWAUQQMYSOKNH-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.23
Rot. Bonds14

About 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid

4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid (PubChem CID 23138068) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid
PubChem CID23138068
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid
SMILESCOc1cc(C(O)C(CCCc2ccccc2)Cn2ccc(C(=O)CCC(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C29H35NO6/c1-20-26(35-2)16-24(17-27(20)36-3)29(34)23(11-7-10-21-8-5-4-6-9-21)19-30-15-14-22(18-30)25(31)12-13-28(32)33/h4-6,8-9,14-18,23,29,34H,7,10-13,19H2,1-3H3,(H,32,33)
InChIKeySCWAUQQMYSOKNH-UHFFFAOYSA-N
XLogP5.23
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid
CID 66861760
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid
CID 66862842
2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 66862099
3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid
CID 66862462
3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid
CID 23137868
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid
CID 66862773
2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
CID 23138035
(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
CID 66862880
2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
CID 66862679
2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid
CID 90727807
(1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol
CID 173196951
3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide
CID 66861372

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid (CID 23138068) is 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid is COc1cc(C(O)C(CCCc2ccccc2)Cn2ccc(C(=O)CCC(=O)O)c2)cc(OC)c1C.
What is the InChIKey of 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid?
The InChIKey is SCWAUQQMYSOKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO6/c1-20-26(35-2)16-24(17-27(20)36-3)29(34)23(11-7-10-21-8-5-4-6-9-21)19-30-15-14-22(18-30)25(31)12-13-28(32)33/h4-6,8-9,14-18,23,29,34H,7,10-13,19H2,1-3H3,(H,32,33).
What are the key properties of 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid?
4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid has a molecular weight of 493.60 g/mol, XLogP of 5.23, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 23138068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).