2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole

C27H33NO — CID 58276439

IUPAC2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole
SMILESCC1(C)CCC(CCCOc2ccc(-c3ccc(C4=NC=CC4)cc3)cc2)CC1
InChIInChI=1S/C27H33NO/c1-27(2)17-15-21(16-18-27)5-4-20-29-25-13-11-23(12-14-25)22-7-9-24(10-8-22)26-6-3-19-28-26/h3,7-14,19,21H,4-6,15-18,20H2,1-2H3
InChIKeyCVHKRMDXKPBPJH-UHFFFAOYSA-N
MW387.57 g/mol
LogP7.44
Rot. Bonds7

About 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole

2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole (PubChem CID 58276439) has the molecular formula C27H33NO and a molecular weight of 387.57 g/mol. Its IUPAC name is 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole.

Molecular Properties

Compound Name2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole
PubChem CID58276439
Molecular FormulaC27H33NO
Molecular Weight387.57 g/mol
Exact Mass387.26
IUPAC Name2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole
SMILESCC1(C)CCC(CCCOc2ccc(-c3ccc(C4=NC=CC4)cc3)cc2)CC1
InChIInChI=1S/C27H33NO/c1-27(2)17-15-21(16-18-27)5-4-20-29-25-13-11-23(12-14-25)22-7-9-24(10-8-22)26-6-3-19-28-26/h3,7-14,19,21H,4-6,15-18,20H2,1-2H3
InChIKeyCVHKRMDXKPBPJH-UHFFFAOYSA-N
XLogP7.44
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 123442650
1-[3-(4-methylcyclohexyl)propoxy]-4-[4-[3-(4-methylcyclohexyl)propoxy]phenyl]benzene
CID 19738810
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-(3-cyclopropylpropoxy)-4-[4-(4-iodophenyl)phenyl]benzene
CID 163951571
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19979853
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide
CID 158695134
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-[2-(4-methylcyclohexyl)ethyl]-4-[3-(4-methylcyclohexyl)propoxy]benzene
CID 19739243
1-[2-(4-ethylcyclohexyl)ethyl]-4-[3-(4-ethylcyclohexyl)propoxy]benzene
CID 19739072

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole?
The IUPAC name of 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole (CID 58276439) is 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole.
What is the SMILES notation for 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole?
The canonical SMILES for 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole is CC1(C)CCC(CCCOc2ccc(-c3ccc(C4=NC=CC4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole?
The InChIKey is CVHKRMDXKPBPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO/c1-27(2)17-15-21(16-18-27)5-4-20-29-25-13-11-23(12-14-25)22-7-9-24(10-8-22)26-6-3-19-28-26/h3,7-14,19,21H,4-6,15-18,20H2,1-2H3.
What are the key properties of 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole?
2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole has a molecular weight of 387.57 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]-3H-pyrrole is sourced from PubChem (CID 58276439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).