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

C21H18O4 — CID 777549

IUPAC7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1ccc(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1
InChIInChI=1S/C21H18O4/c1-13-5-7-14(8-6-13)19(22)12-24-15-9-10-17-16-3-2-4-18(16)21(23)25-20(17)11-15/h5-11H,2-4,12H2,1H3
InChIKeyBNXHSUHAWSGEAQ-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.85
Rot. Bonds4

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

7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 777549) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID777549
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1ccc(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1
InChIInChI=1S/C21H18O4/c1-13-5-7-14(8-6-13)19(22)12-24-15-9-10-17-16-3-2-4-18(16)21(23)25-20(17)11-15/h5-11H,2-4,12H2,1H3
InChIKeyBNXHSUHAWSGEAQ-UHFFFAOYSA-N
XLogP3.85
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 6323816
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2206668
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2289647
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2290973
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
(2-naphthalen-2-yl-2-oxoethyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 2649504
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2196838

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 777549) is 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1ccc(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1.
What is the InChIKey of 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is BNXHSUHAWSGEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-13-5-7-14(8-6-13)19(22)12-24-15-9-10-17-16-3-2-4-18(16)21(23)25-20(17)11-15/h5-11H,2-4,12H2,1H3.
What are the key properties of 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 334.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 777549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).