6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione

C24H30ClN3O4 — CID 91374576

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)nn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C24H30ClN3O4/c1-15-26-22(28(2)27-15)13-18-20(29)14-24(32-23(18)30,17-6-4-5-7-17)11-10-16-8-9-21(31-3)19(25)12-16/h8-9,12,17-18H,4-7,10-11,13-14H2,1-3H3
InChIKeyXBWMNYLVQWSTPP-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.02
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (PubChem CID 91374576) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
PubChem CID91374576
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)nn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C24H30ClN3O4/c1-15-26-22(28(2)27-15)13-18-20(29)14-24(32-23(18)30,17-6-4-5-7-17)11-10-16-8-9-21(31-3)19(25)12-16/h8-9,12,17-18H,4-7,10-11,13-14H2,1-3H3
InChIKeyXBWMNYLVQWSTPP-UHFFFAOYSA-N
XLogP4.02
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione with MolForge

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Related Compounds

2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762635
6-[2-[3-Chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
CID 90901209
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]dihydro-2H-pyran-2,4(3H)-dione
CID 49871229
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762255
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
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762678
2-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 68866358
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
CID 90772802
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
CID 90897869
6-[2-(2-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
CID 90946090
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90958449
Methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
CID 91003953

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (CID 91374576) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)nn3C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?
The InChIKey is XBWMNYLVQWSTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-15-26-22(28(2)27-15)13-18-20(29)14-24(32-23(18)30,17-6-4-5-7-17)11-10-16-8-9-21(31-3)19(25)12-16/h8-9,12,17-18H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione has a molecular weight of 459.97 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91374576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).