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

C24H20ClNO6 — CID 19186289

IUPAC[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1ccc2cc(C(=O)NCC3CCCO3)c(=O)oc2c1
InChIInChI=1S/C24H20ClNO6/c25-17-7-3-15(4-8-17)5-10-22(27)31-18-9-6-16-12-20(24(29)32-21(16)13-18)23(28)26-14-19-2-1-11-30-19/h3-10,12-13,19H,1-2,11,14H2,(H,26,28)/b10-5+
InChIKeyNGAQKQPUHOIXPI-BJMVGYQFSA-N
MW453.88 g/mol
LogP3.97
Rot. Bonds6

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

[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 19186289) has the molecular formula C24H20ClNO6 and a molecular weight of 453.88 g/mol. Its IUPAC name is [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID19186289
Molecular FormulaC24H20ClNO6
Molecular Weight453.88 g/mol
Exact Mass453.10
IUPAC Name[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1ccc2cc(C(=O)NCC3CCCO3)c(=O)oc2c1
InChIInChI=1S/C24H20ClNO6/c25-17-7-3-15(4-8-17)5-10-22(27)31-18-9-6-16-12-20(24(29)32-21(16)13-18)23(28)26-14-19-2-1-11-30-19/h3-10,12-13,19H,1-2,11,14H2,(H,26,28)/b10-5+
InChIKeyNGAQKQPUHOIXPI-BJMVGYQFSA-N
XLogP3.97
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.97
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

6-chloro-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 862279
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185742
7-hydroxy-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 5413280
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19186964
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186848
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26254393

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 19186289) is [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc2cc(C(=O)NCC3CCCO3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is NGAQKQPUHOIXPI-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H20ClNO6/c25-17-7-3-15(4-8-17)5-10-22(27)31-18-9-6-16-12-20(24(29)32-21(16)13-18)23(28)26-14-19-2-1-11-30-19/h3-10,12-13,19H,1-2,11,14H2,(H,26,28)/b10-5+.
What are the key properties of [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 453.88 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19186289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).