7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C21H19NO4 — CID 6323816

IUPAC7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1ccc(/C(COc2ccc3c4c(c(=O)oc3c2)CCC4)=N\O)cc1
InChIInChI=1S/C21H19NO4/c1-13-5-7-14(8-6-13)19(22-24)12-25-15-9-10-17-16-3-2-4-18(16)21(23)26-20(17)11-15/h5-11,24H,2-4,12H2,1H3/b22-19-
InChIKeyFMBXQTZOIBZZIO-QOCHGBHMSA-N
MW349.39 g/mol
LogP3.85
Rot. Bonds4

About 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 6323816) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID6323816
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1ccc(/C(COc2ccc3c4c(c(=O)oc3c2)CCC4)=N\O)cc1
InChIInChI=1S/C21H19NO4/c1-13-5-7-14(8-6-13)19(22-24)12-25-15-9-10-17-16-3-2-4-18(16)21(23)26-20(17)11-15/h5-11,24H,2-4,12H2,1H3/b22-19-
InChIKeyFMBXQTZOIBZZIO-QOCHGBHMSA-N
XLogP3.85
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 905615
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2196838
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7698711
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
N-(5-fluoro-2-methylphenyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 7774634
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 6323816) is 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1ccc(/C(COc2ccc3c4c(c(=O)oc3c2)CCC4)=N\O)cc1.
What is the InChIKey of 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is FMBXQTZOIBZZIO-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13-5-7-14(8-6-13)19(22-24)12-25-15-9-10-17-16-3-2-4-18(16)21(23)26-20(17)11-15/h5-11,24H,2-4,12H2,1H3/b22-19-.
What are the key properties of 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 349.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 6323816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).