3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

C26H25ClN4O4 — CID 158323108

IUPAC3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(-c4ccc(Cl)cc4)nn3)c(=O)oc12
InChIInChI=1S/C26H25ClN4O4/c1-16-24(34-21-9-11-30(2)12-10-21)8-3-17-13-18(26(33)35-25(16)17)14-23(32)22-15-31(29-28-22)20-6-4-19(27)5-7-20/h3-8,13,15,21H,9-12,14H2,1-2H3
InChIKeyGPBXHQAKUBEFLV-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.23
Rot. Bonds6

About 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (PubChem CID 158323108) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.

Molecular Properties

Compound Name3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
PubChem CID158323108
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(-c4ccc(Cl)cc4)nn3)c(=O)oc12
InChIInChI=1S/C26H25ClN4O4/c1-16-24(34-21-9-11-30(2)12-10-21)8-3-17-13-18(26(33)35-25(16)17)14-23(32)22-15-31(29-28-22)20-6-4-19(27)5-7-20/h3-8,13,15,21H,9-12,14H2,1-2H3
InChIKeyGPBXHQAKUBEFLV-UHFFFAOYSA-N
XLogP4.23
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The IUPAC name of 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (CID 158323108) is 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.
What is the SMILES notation for 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The canonical SMILES for 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(-c4ccc(Cl)cc4)nn3)c(=O)oc12.
What is the InChIKey of 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The InChIKey is GPBXHQAKUBEFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-16-24(34-21-9-11-30(2)12-10-21)8-3-17-13-18(26(33)35-25(16)17)14-23(32)22-15-31(29-28-22)20-6-4-19(27)5-7-20/h3-8,13,15,21H,9-12,14H2,1-2H3.
What are the key properties of 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one has a molecular weight of 492.96 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is sourced from PubChem (CID 158323108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).