[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C28H23NO6 — CID 19185487

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C28H23NO6/c1-2-33-22-12-8-19(9-13-22)10-15-26(30)34-23-14-11-21-16-24(28(32)35-25(21)17-23)27(31)29-18-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3,(H,29,31)/b15-10+
InChIKeyLFXATIDDJIPDBR-XNTDXEJSSA-N
MW469.49 g/mol
LogP4.74
Rot. Bonds8

About [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 19185487) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID19185487
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C28H23NO6/c1-2-33-22-12-8-19(9-13-22)10-15-26(30)34-23-14-11-21-16-24(28(32)35-25(21)17-23)27(31)29-18-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3,(H,29,31)/b15-10+
InChIKeyLFXATIDDJIPDBR-XNTDXEJSSA-N
XLogP4.74
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenylprop-2-enoate
CID 19185477
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19182022
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[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-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19186421
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 19185499

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 19185487) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1.
What is the InChIKey of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is LFXATIDDJIPDBR-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H23NO6/c1-2-33-22-12-8-19(9-13-22)10-15-26(30)34-23-14-11-21-16-24(28(32)35-25(21)17-23)27(31)29-18-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3,(H,29,31)/b15-10+.
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 469.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).