[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

C25H22N2O7 — CID 19186307

IUPAC[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C25H22N2O7/c28-23(12-9-16-5-4-8-19(13-16)27(31)32)33-20-11-10-17-14-21(25(30)34-22(17)15-20)24(29)26-18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2,(H,26,29)/b12-9+
InChIKeyTYVITBPSZALTBB-FMIVXFBMSA-N
MW462.46 g/mol
LogP4.38
Rot. Bonds6

About [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 19186307) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID19186307
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C25H22N2O7/c28-23(12-9-16-5-4-8-19(13-16)27(31)32)33-20-11-10-17-14-21(25(30)34-22(17)15-20)24(29)26-18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2,(H,26,29)/b12-9+
InChIKeyTYVITBPSZALTBB-FMIVXFBMSA-N
XLogP4.38
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate
CID 19186112
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
CID 19187072
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19186289
(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7920930
[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812286
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 19186307) is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1.
What is the InChIKey of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is TYVITBPSZALTBB-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H22N2O7/c28-23(12-9-16-5-4-8-19(13-16)27(31)32)33-20-11-10-17-14-21(25(30)34-22(17)15-20)24(29)26-18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2,(H,26,29)/b12-9+.
What are the key properties of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 462.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 19186307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).