methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate

C20H24N2O4 — CID 122559416

IUPACmethyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)NC3CCC(O)CC3)cc2)cn1C
InChIInChI=1S/C20H24N2O4/c1-22-12-15(11-18(22)20(25)26-2)13-3-5-14(6-4-13)19(24)21-16-7-9-17(23)10-8-16/h3-6,11-12,16-17,23H,7-10H2,1-2H3,(H,21,24)
InChIKeyJVXOEDVHICSPTB-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.51
Rot. Bonds4

About methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate

methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 122559416) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID122559416
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)NC3CCC(O)CC3)cc2)cn1C
InChIInChI=1S/C20H24N2O4/c1-22-12-15(11-18(22)20(25)26-2)13-3-5-14(6-4-13)19(24)21-16-7-9-17(23)10-8-16/h3-6,11-12,16-17,23H,7-10H2,1-2H3,(H,21,24)
InChIKeyJVXOEDVHICSPTB-UHFFFAOYSA-N
XLogP2.51
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate (CID 122559416) is methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(C(=O)NC3CCC(O)CC3)cc2)cn1C.
What is the InChIKey of methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is JVXOEDVHICSPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-22-12-15(11-18(22)20(25)26-2)13-3-5-14(6-4-13)19(24)21-16-7-9-17(23)10-8-16/h3-6,11-12,16-17,23H,7-10H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 122559416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).