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

C23H15ClN2O5 — CID 19186540

IUPAC[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)/C(C#N)=C/c3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C23H15ClN2O5/c1-2-9-26-21(27)19-11-15-5-8-18(12-20(15)31-23(19)29)30-22(28)16(13-25)10-14-3-6-17(24)7-4-14/h2-8,10-12H,1,9H2,(H,26,27)/b16-10+
InChIKeyJVJKZFUSRMEZEF-MHWRWJLKSA-N
MW434.84 g/mol
LogP3.87
Rot. Bonds6

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

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate (PubChem CID 19186540) has the molecular formula C23H15ClN2O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
PubChem CID19186540
Molecular FormulaC23H15ClN2O5
Molecular Weight434.84 g/mol
Exact Mass434.07
IUPAC Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)/C(C#N)=C/c3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C23H15ClN2O5/c1-2-9-26-21(27)19-11-15-5-8-18(12-20(15)31-23(19)29)30-22(28)16(13-25)10-14-3-6-17(24)7-4-14/h2-8,10-12H,1,9H2,(H,26,27)/b16-10+
InChIKeyJVJKZFUSRMEZEF-MHWRWJLKSA-N
XLogP3.87
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-(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-butoxyphenyl)-2-cyanoprop-2-enoate
CID 19186599
(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19186573
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate
CID 19186673
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
CID 19185967
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186840
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19186578
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19186289
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate (CID 19186540) is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate is C=CCNC(=O)c1cc2ccc(OC(=O)/C(C#N)=C/c3ccc(Cl)cc3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is JVJKZFUSRMEZEF-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H15ClN2O5/c1-2-9-26-21(27)19-11-15-5-8-18(12-20(15)31-23(19)29)30-22(28)16(13-25)10-14-3-6-17(24)7-4-14/h2-8,10-12H,1,9H2,(H,26,27)/b16-10+.
What are the key properties of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 434.84 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 19186540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).