[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate

C26H19NO5 — CID 19185477

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H19NO5/c28-24(14-11-18-7-3-1-4-8-18)31-21-13-12-20-15-22(26(30)32-23(20)16-21)25(29)27-17-19-9-5-2-6-10-19/h1-16H,17H2,(H,27,29)/b14-11+
InChIKeyBOPORTCKKHWTIL-SDNWHVSQSA-N
MW425.44 g/mol
LogP4.34
Rot. Bonds6

About [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 19185477) has the molecular formula C26H19NO5 and a molecular weight of 425.44 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID19185477
Molecular FormulaC26H19NO5
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H19NO5/c28-24(14-11-18-7-3-1-4-8-18)31-21-13-12-20-15-22(26(30)32-23(20)16-21)25(29)27-17-19-9-5-2-6-10-19/h1-16H,17H2,(H,27,29)/b14-11+
InChIKeyBOPORTCKKHWTIL-SDNWHVSQSA-N
XLogP4.34
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19182022
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 19185499
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate (CID 19185477) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is BOPORTCKKHWTIL-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H19NO5/c28-24(14-11-18-7-3-1-4-8-18)31-21-13-12-20-15-22(26(30)32-23(20)16-21)25(29)27-17-19-9-5-2-6-10-19/h1-16H,17H2,(H,27,29)/b14-11+.
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 425.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 19185477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).