4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C22H23NO3 — CID 27197380

IUPAC4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCOc1ccc(CN(C)Cc2cc(=O)oc3cc4c(cc23)CCC4)cc1
InChIInChI=1S/C22H23NO3/c1-23(13-15-6-8-19(25-2)9-7-15)14-18-12-22(24)26-21-11-17-5-3-4-16(17)10-20(18)21/h6-12H,3-5,13-14H2,1-2H3
InChIKeyXSUVGNOQXYTAAY-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.92
Rot. Bonds5

About 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 27197380) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID27197380
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCOc1ccc(CN(C)Cc2cc(=O)oc3cc4c(cc23)CCC4)cc1
InChIInChI=1S/C22H23NO3/c1-23(13-15-6-8-19(25-2)9-7-15)14-18-12-22(24)26-21-11-17-5-3-4-16(17)10-20(18)21/h6-12H,3-5,13-14H2,1-2H3
InChIKeyXSUVGNOQXYTAAY-UHFFFAOYSA-N
XLogP3.92
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.92
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-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
4-[(4-methoxyphenyl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 29317962
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 18191568
N-methyl-2-[methyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 78825945
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2460329
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
CID 46269046
4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111436402
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 27197380) is 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is COc1ccc(CN(C)Cc2cc(=O)oc3cc4c(cc23)CCC4)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is XSUVGNOQXYTAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-23(13-15-6-8-19(25-2)9-7-15)14-18-12-22(24)26-21-11-17-5-3-4-16(17)10-20(18)21/h6-12H,3-5,13-14H2,1-2H3.
What are the key properties of 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 349.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 27197380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).