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2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide

C23H28ClNO4 — CID 163742577

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide
SMILESCCC(=O)c1cc(C(=O)NC2CCC(O)CC2)c(C(C)c2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C23H28ClNO4/c1-4-20(27)21-12-18(23(28)25-16-7-9-17(26)10-8-16)22(29-21)14(3)15-6-5-13(2)19(24)11-15/h5-6,11-12,14,16-17,26H,4,7-10H2,1-3H3,(H,25,28)
InChIKeyLJBJIWTXSPEARC-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.02
Rot. Bonds6

About 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide

2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide (PubChem CID 163742577) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide
PubChem CID163742577
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide
SMILESCCC(=O)c1cc(C(=O)NC2CCC(O)CC2)c(C(C)c2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C23H28ClNO4/c1-4-20(27)21-12-18(23(28)25-16-7-9-17(26)10-8-16)22(29-21)14(3)15-6-5-13(2)19(24)11-15/h5-6,11-12,14,16-17,26H,4,7-10H2,1-3H3,(H,25,28)
InChIKeyLJBJIWTXSPEARC-UHFFFAOYSA-N
XLogP5.02
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide (CID 163742577) is 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide is CCC(=O)c1cc(C(=O)NC2CCC(O)CC2)c(C(C)c2ccc(C)c(Cl)c2)o1.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide?
The InChIKey is LJBJIWTXSPEARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-4-20(27)21-12-18(23(28)25-16-7-9-17(26)10-8-16)22(29-21)14(3)15-6-5-13(2)19(24)11-15/h5-6,11-12,14,16-17,26H,4,7-10H2,1-3H3,(H,25,28).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide?
2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide has a molecular weight of 417.93 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)ethyl]-N-(4-hydroxycyclohexyl)-5-propanoylfuran-3-carboxamide is sourced from PubChem (CID 163742577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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