7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one

C29H23N3O6 — CID 118711276

IUPAC7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCOc1cccc(/C=C/C(=O)c2cccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)c2)c1OC
InChIInChI=1S/C29H23N3O6/c1-35-26-8-4-5-20(29(26)36-2)10-13-25(33)21-6-3-7-23(15-21)32-17-22(30-31-32)18-37-24-12-9-19-11-14-28(34)38-27(19)16-24/h3-17H,18H2,1-2H3/b13-10+
InChIKeyDWRUTAZDJXOFDS-JLHYYAGUSA-N
MW509.52 g/mol
LogP4.87
Rot. Bonds9

About 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one

7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 118711276) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID118711276
Molecular FormulaC29H23N3O6
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCOc1cccc(/C=C/C(=O)c2cccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)c2)c1OC
InChIInChI=1S/C29H23N3O6/c1-35-26-8-4-5-20(29(26)36-2)10-13-25(33)21-6-3-7-23(15-21)32-17-22(30-31-32)18-37-24-12-9-19-11-14-28(34)38-27(19)16-24/h3-17H,18H2,1-2H3/b13-10+
InChIKeyDWRUTAZDJXOFDS-JLHYYAGUSA-N
XLogP4.87
TPSA105.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one (CID 118711276) is 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one is COc1cccc(/C=C/C(=O)c2cccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)c2)c1OC.
What is the InChIKey of 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is DWRUTAZDJXOFDS-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H23N3O6/c1-35-26-8-4-5-20(29(26)36-2)10-13-25(33)21-6-3-7-23(15-21)32-17-22(30-31-32)18-37-24-12-9-19-11-14-28(34)38-27(19)16-24/h3-17H,18H2,1-2H3/b13-10+.
What are the key properties of 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?
7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 509.52 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 118711276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).