[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C34H27NO6 — CID 19186454

IUPAC[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C34H27NO6/c36-32(18-13-25-11-15-28(16-12-25)39-23-26-9-5-2-6-10-26)40-29-17-14-27-21-30(34(38)41-31(27)22-29)33(37)35-20-19-24-7-3-1-4-8-24/h1-18,21-22H,19-20,23H2,(H,35,37)/b18-13+
InChIKeySRHKXVLHBQDWTA-QGOAFFKASA-N
MW545.59 g/mol
LogP5.96
Rot. Bonds10

About [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 19186454) has the molecular formula C34H27NO6 and a molecular weight of 545.59 g/mol. Its IUPAC name is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID19186454
Molecular FormulaC34H27NO6
Molecular Weight545.59 g/mol
Exact Mass545.18
IUPAC Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C34H27NO6/c36-32(18-13-25-11-15-28(16-12-25)39-23-26-9-5-2-6-10-26)40-29-17-14-27-21-30(34(38)41-31(27)22-29)33(37)35-20-19-24-7-3-1-4-8-24/h1-18,21-22H,19-20,23H2,(H,35,37)/b18-13+
InChIKeySRHKXVLHBQDWTA-QGOAFFKASA-N
XLogP5.96
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.96
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-ethoxyphenyl)prop-2-enoate
CID 19185487
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19186408
[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
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19186421
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
CID 19187357

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 19186454) is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is SRHKXVLHBQDWTA-QGOAFFKASA-N. The full InChI is InChI=1S/C34H27NO6/c36-32(18-13-25-11-15-28(16-12-25)39-23-26-9-5-2-6-10-26)40-29-17-14-27-21-30(34(38)41-31(27)22-29)33(37)35-20-19-24-7-3-1-4-8-24/h1-18,21-22H,19-20,23H2,(H,35,37)/b18-13+.
What are the key properties of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 545.59 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19186454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).