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

C29H25NO5 — CID 19185475

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C29H25NO5/c1-19(2)22-11-8-20(9-12-22)10-15-27(31)34-24-14-13-23-16-25(29(33)35-26(23)17-24)28(32)30-18-21-6-4-3-5-7-21/h3-17,19H,18H2,1-2H3,(H,30,32)/b15-10+
InChIKeyMBYQRBSPRJGVEG-XNTDXEJSSA-N
MW467.52 g/mol
LogP5.47
Rot. Bonds7

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

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 19185475) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID19185475
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C29H25NO5/c1-19(2)22-11-8-20(9-12-22)10-15-27(31)34-24-14-13-23-16-25(29(33)35-26(23)17-24)28(32)30-18-21-6-4-3-5-7-21/h3-17,19H,18H2,1-2H3,(H,30,32)/b15-10+
InChIKeyMBYQRBSPRJGVEG-XNTDXEJSSA-N
XLogP5.47
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.47
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-phenylprop-2-enoate
CID 19185477
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[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-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19186421
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19182022
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19186408
[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-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 19185475) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/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-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is MBYQRBSPRJGVEG-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H25NO5/c1-19(2)22-11-8-20(9-12-22)10-15-27(31)34-24-14-13-23-16-25(29(33)35-26(23)17-24)28(32)30-18-21-6-4-3-5-7-21/h3-17,19H,18H2,1-2H3,(H,30,32)/b15-10+.
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 467.52 g/mol, XLogP of 5.47, 7 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-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 19185475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).