[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C23H19NO5 — CID 19186469

IUPAC[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(C)cc3)cc2oc1=O
InChIInChI=1S/C23H19NO5/c1-3-12-24-22(26)19-13-17-9-10-18(14-20(17)29-23(19)27)28-21(25)11-8-16-6-4-15(2)5-7-16/h3-11,13-14H,1,12H2,2H3,(H,24,26)/b11-8+
InChIKeyQGPZJBAGADVDIV-DHZHZOJOSA-N
MW389.41 g/mol
LogP3.64
Rot. Bonds6

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

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 19186469) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID19186469
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(C)cc3)cc2oc1=O
InChIInChI=1S/C23H19NO5/c1-3-12-24-22(26)19-13-17-9-10-18(14-20(17)29-23(19)27)28-21(25)11-8-16-6-4-15(2)5-7-16/h3-11,13-14H,1,12H2,2H3,(H,24,26)/b11-8+
InChIKeyQGPZJBAGADVDIV-DHZHZOJOSA-N
XLogP3.64
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[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
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
CID 19185967
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19186217
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19182022

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 19186469) is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is C=CCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccc(C)cc3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is QGPZJBAGADVDIV-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H19NO5/c1-3-12-24-22(26)19-13-17-9-10-18(14-20(17)29-23(19)27)28-21(25)11-8-16-6-4-15(2)5-7-16/h3-11,13-14H,1,12H2,2H3,(H,24,26)/b11-8+.
What are the key properties of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 389.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 19186469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).