4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol

C28H35NO2 — CID 22387389

IUPAC4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol
SMILESCCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C28H35NO2/c1-3-4-5-22-7-9-23(10-8-22)20-31-27-17-13-25(14-18-27)29-21(2)6-19-28(29)24-11-15-26(30)16-12-24/h6,11-19,22-23,30H,3-5,7-10,20H2,1-2H3
InChIKeyORSMESLMUDCJHX-UHFFFAOYSA-N
MW417.59 g/mol
LogP7.53
Rot. Bonds8

About 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol

4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol (PubChem CID 22387389) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol
PubChem CID22387389
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol
SMILESCCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C28H35NO2/c1-3-4-5-22-7-9-23(10-8-22)20-31-27-17-13-25(14-18-27)29-21(2)6-19-28(29)24-11-15-26(30)16-12-24/h6,11-19,22-23,30H,3-5,7-10,20H2,1-2H3
InChIKeyORSMESLMUDCJHX-UHFFFAOYSA-N
XLogP7.53
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

Bazedoxifene
CID 154257
Pipendoxifene
CID 6433099
(R)-1-(4-(2-(3-methylpyrrolidin-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
CID 44405167
(S)-1-(4-(2-(pyrrolidin-1-yl)propoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
CID 44405174
[5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methanol
CID 76318340
(2-Hydroxymethyl-6-methoxy-3-(4-methoxyphenyl)-8H-3a-aza-cyclopenta-[a]inden-1-yl)methanol
CID 42599855
4-[6-(3,4-Dimethoxyphenyl)-2-pyridinyl]phenol
CID 136502281
2,6-Bis(4-methoxyphenyl)pyridine
CID 740843
2,4-Bis(4-ethoxyphenyl)-1-(2-hydroxyethyl)-6-methylpyridinium
CID 1107544
2,4-Bis(4-ethoxyphenyl)-1-(2-hydroxyethyl)-6-methylpyridin-1-ium perchlorate
CID 16189546
Ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 70685293
1-Methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium
CID 71606880

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol?
The IUPAC name of 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol (CID 22387389) is 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol.
What is the SMILES notation for 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol?
The canonical SMILES for 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol is CCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1.
What is the InChIKey of 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol?
The InChIKey is ORSMESLMUDCJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2/c1-3-4-5-22-7-9-23(10-8-22)20-31-27-17-13-25(14-18-27)29-21(2)6-19-28(29)24-11-15-26(30)16-12-24/h6,11-19,22-23,30H,3-5,7-10,20H2,1-2H3.
What are the key properties of 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol?
4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol has a molecular weight of 417.59 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(4-butylcyclohexyl)methoxy]phenyl]-5-methylpyrrol-2-yl]phenol is sourced from PubChem (CID 22387389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).