6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one

C24H19NO5 — CID 3470318

IUPAC6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one
SMILESCCc1cc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2cc1OCc1ccccc1
InChIInChI=1S/C24H19NO5/c1-2-17-12-20-23(13-22(17)29-14-16-6-4-3-5-7-16)30-15-21(24(20)26)18-8-10-19(11-9-18)25(27)28/h3-13,15H,2,14H2,1H3
InChIKeyCMYBBVGTHPIAAX-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.51
Rot. Bonds6

About 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one

6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one (PubChem CID 3470318) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one
PubChem CID3470318
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one
SMILESCCc1cc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2cc1OCc1ccccc1
InChIInChI=1S/C24H19NO5/c1-2-17-12-20-23(13-22(17)29-14-16-6-4-3-5-7-16)30-15-21(24(20)26)18-8-10-19(11-9-18)25(27)28/h3-13,15H,2,14H2,1H3
InChIKeyCMYBBVGTHPIAAX-UHFFFAOYSA-N
XLogP5.51
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-3-phenyl-7-phenylmethoxychromen-4-one
CID 3957798
7-[(2-methoxyphenyl)methoxy]-3-(4-nitrophenyl)chromen-4-one
CID 2196952
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 4627006
6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one
CID 2228227
6-ethyl-7-methoxy-3-pyridin-2-ylchromen-4-one
CID 854598
[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 6997446
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670
7-[(2-chlorophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propylchromen-4-one
CID 4627341
2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol
CID 23538576
3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole
CID 2817496
3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
CID 70183930
(6-ethyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 740771

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one?
The IUPAC name of 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one (CID 3470318) is 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one.
What is the SMILES notation for 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one?
The canonical SMILES for 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one is CCc1cc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2cc1OCc1ccccc1.
What is the InChIKey of 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one?
The InChIKey is CMYBBVGTHPIAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c1-2-17-12-20-23(13-22(17)29-14-16-6-4-3-5-7-16)30-15-21(24(20)26)18-8-10-19(11-9-18)25(27)28/h3-13,15H,2,14H2,1H3.
What are the key properties of 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one?
6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one has a molecular weight of 401.42 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one is sourced from PubChem (CID 3470318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).