2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone

C30H36ClNO2 — CID 57062943

IUPAC2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
SMILESCCCCCC1(Cc2ccc(C3CCC(O)C(C(=O)Cc4ccc(Cl)cc4)C3)cc2)C=CC=N1
InChIInChI=1S/C30H36ClNO2/c1-2-3-4-16-30(17-5-18-32-30)21-23-6-10-24(11-7-23)25-12-15-28(33)27(20-25)29(34)19-22-8-13-26(31)14-9-22/h5-11,13-14,17-18,25,27-28,33H,2-4,12,15-16,19-21H2,1H3
InChIKeyUCEMXAVQEKDGDP-UHFFFAOYSA-N
MW478.08 g/mol
LogP6.90
Rot. Bonds10

About 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone

2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone (PubChem CID 57062943) has the molecular formula C30H36ClNO2 and a molecular weight of 478.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
PubChem CID57062943
Molecular FormulaC30H36ClNO2
Molecular Weight478.08 g/mol
Exact Mass477.24
IUPAC Name2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
SMILESCCCCCC1(Cc2ccc(C3CCC(O)C(C(=O)Cc4ccc(Cl)cc4)C3)cc2)C=CC=N1
InChIInChI=1S/C30H36ClNO2/c1-2-3-4-16-30(17-5-18-32-30)21-23-6-10-24(11-7-23)25-12-15-28(33)27(20-25)29(34)19-22-8-13-26(31)14-9-22/h5-11,13-14,17-18,25,27-28,33H,2-4,12,15-16,19-21H2,1H3
InChIKeyUCEMXAVQEKDGDP-UHFFFAOYSA-N
XLogP6.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-Hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
CID 57021082
2-(4-Chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone
CID 57021175
2-(4-Chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57031503
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone
CID 57189493
2-(4-Chlorophenyl)-1-[5-[4-(diethylaminomethyl)phenyl]-2-hydroxycyclohexyl]ethanone
CID 57195312
2-(4-Chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57288367

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone (CID 57062943) is 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone is CCCCCC1(Cc2ccc(C3CCC(O)C(C(=O)Cc4ccc(Cl)cc4)C3)cc2)C=CC=N1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone?
The InChIKey is UCEMXAVQEKDGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClNO2/c1-2-3-4-16-30(17-5-18-32-30)21-23-6-10-24(11-7-23)25-12-15-28(33)27(20-25)29(34)19-22-8-13-26(31)14-9-22/h5-11,13-14,17-18,25,27-28,33H,2-4,12,15-16,19-21H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone?
2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone has a molecular weight of 478.08 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone is sourced from PubChem (CID 57062943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).