7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one

C24H21ClN4O4 — CID 154732418

IUPAC7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one
SMILESCN(C)/C=C/C(=O)c1cc2ccc(OCc3cn(Cc4ccc(Cl)cc4)nn3)cc2oc1=O
InChIInChI=1S/C24H21ClN4O4/c1-28(2)10-9-22(30)21-11-17-5-8-20(12-23(17)33-24(21)31)32-15-19-14-29(27-26-19)13-16-3-6-18(25)7-4-16/h3-12,14H,13,15H2,1-2H3/b10-9+
InChIKeyHYJHKPMCGOJYAJ-MDZDMXLPSA-N
MW464.91 g/mol
LogP3.92
Rot. Bonds8

About 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one

7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one (PubChem CID 154732418) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one
PubChem CID154732418
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one
SMILESCN(C)/C=C/C(=O)c1cc2ccc(OCc3cn(Cc4ccc(Cl)cc4)nn3)cc2oc1=O
InChIInChI=1S/C24H21ClN4O4/c1-28(2)10-9-22(30)21-11-17-5-8-20(12-23(17)33-24(21)31)32-15-19-14-29(27-26-19)13-16-3-6-18(25)7-4-16/h3-12,14H,13,15H2,1-2H3/b10-9+
InChIKeyHYJHKPMCGOJYAJ-MDZDMXLPSA-N
XLogP3.92
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one?
The IUPAC name of 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one (CID 154732418) is 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one is CN(C)/C=C/C(=O)c1cc2ccc(OCc3cn(Cc4ccc(Cl)cc4)nn3)cc2oc1=O.
What is the InChIKey of 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one?
The InChIKey is HYJHKPMCGOJYAJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-28(2)10-9-22(30)21-11-17-5-8-20(12-23(17)33-24(21)31)32-15-19-14-29(27-26-19)13-16-3-6-18(25)7-4-16/h3-12,14H,13,15H2,1-2H3/b10-9+.
What are the key properties of 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one?
7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one has a molecular weight of 464.91 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 154732418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).