methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate

C18H21NO2 — CID 66974561

IUPACmethyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C18H21NO2/c1-21-18(20)16-11-17(19-12-16)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13,19H,2-6H2,1H3
InChIKeyPCPADUZSYZOQMB-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.52
Rot. Bonds3

About methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate

methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 66974561) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID66974561
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C18H21NO2/c1-21-18(20)16-11-17(19-12-16)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13,19H,2-6H2,1H3
InChIKeyPCPADUZSYZOQMB-UHFFFAOYSA-N
XLogP4.52
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
CID 139406872
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
CID 67483323
methyl 4-[[4-(4-cyclohexylphenyl)-3-fluorophenyl]sulfonylamino]-3-methoxybenzoate
CID 167476700
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate (CID 66974561) is methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(-c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is PCPADUZSYZOQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-21-18(20)16-11-17(19-12-16)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13,19H,2-6H2,1H3.
What are the key properties of methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate?
methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 66974561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).