3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol

C32H37NO3 — CID 91399475

IUPAC3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cc(C3(Cc4ccc(CO)c(CO)c4)C=CC=N3)ccc2C)c(C)c1
InChIInChI=1S/C32H37NO3/c1-5-32(36,6-2)28-12-13-29(23(4)16-28)30-18-27(11-8-22(30)3)31(14-7-15-33-31)19-24-9-10-25(20-34)26(17-24)21-35/h7-18,34-36H,5-6,19-21H2,1-4H3
InChIKeyLHUWPCSHQMPVPJ-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.04
Rot. Bonds9

About 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol

3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol (PubChem CID 91399475) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol
PubChem CID91399475
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cc(C3(Cc4ccc(CO)c(CO)c4)C=CC=N3)ccc2C)c(C)c1
InChIInChI=1S/C32H37NO3/c1-5-32(36,6-2)28-12-13-29(23(4)16-28)30-18-27(11-8-22(30)3)31(14-7-15-33-31)19-24-9-10-25(20-34)26(17-24)21-35/h7-18,34-36H,5-6,19-21H2,1-4H3
InChIKeyLHUWPCSHQMPVPJ-UHFFFAOYSA-N
XLogP6.04
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol with MolForge

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Related Compounds

3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 10159537
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol
CID 10225161
3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 150251022
4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
CID 140556409
3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 10182294
3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol
CID 174444098
3-(4-ethylphenyl)pentan-3-ol
CID 62543234
[4-(aminomethyl)-2-(hydroxymethyl)phenyl]methanol
CID 23008874
(2,4-diethylphenyl)methanol
CID 21414896
2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 22345648

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol?
The IUPAC name of 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol (CID 91399475) is 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol.
What is the SMILES notation for 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol?
The canonical SMILES for 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol is CCC(O)(CC)c1ccc(-c2cc(C3(Cc4ccc(CO)c(CO)c4)C=CC=N3)ccc2C)c(C)c1.
What is the InChIKey of 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol?
The InChIKey is LHUWPCSHQMPVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-5-32(36,6-2)28-12-13-29(23(4)16-28)30-18-27(11-8-22(30)3)31(14-7-15-33-31)19-24-9-10-25(20-34)26(17-24)21-35/h7-18,34-36H,5-6,19-21H2,1-4H3.
What are the key properties of 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol?
3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol has a molecular weight of 483.65 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol is sourced from PubChem (CID 91399475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).