3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

C23H22O5 — CID 4617441

IUPAC3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESCOc1ccc(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCCCC4)cc1
InChIInChI=1S/C23H22O5/c1-26-16-9-7-15(8-10-16)21(24)14-27-17-11-12-19-18-5-3-2-4-6-20(18)23(25)28-22(19)13-17/h7-13H,2-6,14H2,1H3
InChIKeyFOEKXWPWDJIVSJ-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.33
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (PubChem CID 4617441) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
PubChem CID4617441
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESCOc1ccc(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCCCC4)cc1
InChIInChI=1S/C23H22O5/c1-26-16-9-7-15(8-10-16)21(24)14-27-17-11-12-19-18-5-3-2-4-6-20(18)23(25)28-22(19)13-17/h7-13H,2-6,14H2,1H3
InChIKeyFOEKXWPWDJIVSJ-UHFFFAOYSA-N
XLogP4.33
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2290973
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2206668
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 2516810
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2289647
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
(2-naphthalen-2-yl-2-oxoethyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 2649504
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (CID 4617441) is 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is COc1ccc(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCCCC4)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The InChIKey is FOEKXWPWDJIVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-26-16-9-7-15(8-10-16)21(24)14-27-17-11-12-19-18-5-3-2-4-6-20(18)23(25)28-22(19)13-17/h7-13H,2-6,14H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one has a molecular weight of 378.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is sourced from PubChem (CID 4617441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).