3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

C29H29NO5 — CID 2516810

IUPAC3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESCOc1ccc(-n2c(C)cc(C(=O)COc3ccc4c5c(c(=O)oc4c3)CCCCC5)c2C)cc1
InChIInChI=1S/C29H29NO5/c1-18-15-26(19(2)30(18)20-9-11-21(33-3)12-10-20)27(31)17-34-22-13-14-24-23-7-5-4-6-8-25(23)29(32)35-28(24)16-22/h9-16H,4-8,17H2,1-3H3
InChIKeyMWCXKBNXFOZAFZ-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.74
Rot. Bonds6

About 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (PubChem CID 2516810) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
PubChem CID2516810
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESCOc1ccc(-n2c(C)cc(C(=O)COc3ccc4c5c(c(=O)oc4c3)CCCCC5)c2C)cc1
InChIInChI=1S/C29H29NO5/c1-18-15-26(19(2)30(18)20-9-11-21(33-3)12-10-20)27(31)17-34-22-13-14-24-23-7-5-4-6-8-25(23)29(32)35-28(24)16-22/h9-16H,4-8,17H2,1-3H3
InChIKeyMWCXKBNXFOZAFZ-UHFFFAOYSA-N
XLogP5.74
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
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
3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2206668
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
2-(3,5-dichlorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7262906
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3949815
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 4651451
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2289647

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The IUPAC name of 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) is 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.
What is the SMILES notation for 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The canonical SMILES for 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is COc1ccc(-n2c(C)cc(C(=O)COc3ccc4c5c(c(=O)oc4c3)CCCCC5)c2C)cc1.
What is the InChIKey of 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The InChIKey is MWCXKBNXFOZAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-18-15-26(19(2)30(18)20-9-11-21(33-3)12-10-20)27(31)17-34-22-13-14-24-23-7-5-4-6-8-25(23)29(32)35-28(24)16-22/h9-16H,4-8,17H2,1-3H3.
What are the key properties of 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one has a molecular weight of 471.55 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is sourced from PubChem (CID 2516810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).