(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate

C26H17NO4 — CID 55506352

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C26H17NO4/c28-23(13-11-19-7-3-6-18-8-4-14-27-26(18)19)30-16-20-15-24(29)31-22-12-10-17-5-1-2-9-21(17)25(20)22/h1-15H,16H2/b13-11+
InChIKeyWRTUYSJCIHRBQP-ACCUITESSA-N
MW407.43 g/mol
LogP5.25
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate

(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 55506352) has the molecular formula C26H17NO4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID55506352
Molecular FormulaC26H17NO4
Molecular Weight407.43 g/mol
Exact Mass407.12
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C26H17NO4/c28-23(13-11-19-7-3-6-18-8-4-14-27-26(18)19)30-16-20-15-24(29)31-22-12-10-17-5-1-2-9-21(17)25(20)22/h1-15H,16H2/b13-11+
InChIKeyWRTUYSJCIHRBQP-ACCUITESSA-N
XLogP5.25
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617786
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617816
(3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737481
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482009
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607939
(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 18286779
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(5-phenyl-1,2-oxazol-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608229
(2-chloro-7,8-dimethylquinolin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608148
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607791
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde
CID 7762774

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate (CID 55506352) is (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is WRTUYSJCIHRBQP-ACCUITESSA-N. The full InChI is InChI=1S/C26H17NO4/c28-23(13-11-19-7-3-6-18-8-4-14-27-26(18)19)30-16-20-15-24(29)31-22-12-10-17-5-1-2-9-21(17)25(20)22/h1-15H,16H2/b13-11+.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 407.43 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 55506352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).