2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one

C27H34ClN3O4 — CID 58762444

IUPAC2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1nc(CC2=C(O)CC(CCc3ccc(OCC4CC4)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1
InChIInChI=1S/C27H34ClN3O4/c1-17-29-25(31(2)30-17)14-21-23(32)15-27(35-26(21)33,20-5-3-4-6-20)12-11-18-9-10-24(22(28)13-18)34-16-19-7-8-19/h9-10,13,19-20,32H,3-8,11-12,14-16H2,1-2H3
InChIKeyQIFQBFRVMCIIOV-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.43
Rot. Bonds9

About 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one

2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762444) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762444
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Name2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1nc(CC2=C(O)CC(CCc3ccc(OCC4CC4)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1
InChIInChI=1S/C27H34ClN3O4/c1-17-29-25(31(2)30-17)14-21-23(32)15-27(35-26(21)33,20-5-3-4-6-20)12-11-18-9-10-24(22(28)13-18)34-16-19-7-8-19/h9-10,13,19-20,32H,3-8,11-12,14-16H2,1-2H3
InChIKeyQIFQBFRVMCIIOV-UHFFFAOYSA-N
XLogP5.43
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 58762444) is 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one is Cc1nc(CC2=C(O)CC(CCc3ccc(OCC4CC4)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1.
What is the InChIKey of 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is QIFQBFRVMCIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-17-29-25(31(2)30-17)14-21-23(32)15-27(35-26(21)33,20-5-3-4-6-20)12-11-18-9-10-24(22(28)13-18)34-16-19-7-8-19/h9-10,13,19-20,32H,3-8,11-12,14-16H2,1-2H3.
What are the key properties of 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one?
2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 500.04 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).