ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate

C21H17N3O5 — CID 168897788

IUPACethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-n3cc(-c4ccccc4)nn3)c(OC)cc2oc1=O
InChIInChI=1S/C21H17N3O5/c1-3-28-20(25)15-9-14-10-17(19(27-2)11-18(14)29-21(15)26)24-12-16(22-23-24)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyHODDMBQDUIDNSN-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.23
Rot. Bonds5

About ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate

ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate (PubChem CID 168897788) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate
PubChem CID168897788
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Nameethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-n3cc(-c4ccccc4)nn3)c(OC)cc2oc1=O
InChIInChI=1S/C21H17N3O5/c1-3-28-20(25)15-9-14-10-17(19(27-2)11-18(14)29-21(15)26)24-12-16(22-23-24)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyHODDMBQDUIDNSN-UHFFFAOYSA-N
XLogP3.23
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 171383554
[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
CID 169356182
7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
CID 139202205
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
CID 129041798
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 102226522

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate (CID 168897788) is ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate is CCOC(=O)c1cc2cc(-n3cc(-c4ccccc4)nn3)c(OC)cc2oc1=O.
What is the InChIKey of ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate?
The InChIKey is HODDMBQDUIDNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-3-28-20(25)15-9-14-10-17(19(27-2)11-18(14)29-21(15)26)24-12-16(22-23-24)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate?
ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate is sourced from PubChem (CID 168897788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).