[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate

C28H25NO6 — CID 86589200

IUPAC[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1ccc(OC)c(-c2c(C)c3ccc(OC(=O)N4CCCc5ccccc54)cc3oc2=O)c1
InChIInChI=1S/C28H25NO6/c1-17-21-12-10-20(34-28(31)29-14-6-8-18-7-4-5-9-23(18)29)16-25(21)35-27(30)26(17)22-15-19(32-2)11-13-24(22)33-3/h4-5,7,9-13,15-16H,6,8,14H2,1-3H3
InChIKeyJOXWTXCYRPIOAB-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.74
Rot. Bonds4

About [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate

[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86589200) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID86589200
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1ccc(OC)c(-c2c(C)c3ccc(OC(=O)N4CCCc5ccccc54)cc3oc2=O)c1
InChIInChI=1S/C28H25NO6/c1-17-21-12-10-20(34-28(31)29-14-6-8-18-7-4-5-9-23(18)29)16-25(21)35-27(30)26(17)22-15-19(32-2)11-13-24(22)33-3/h4-5,7,9-13,15-16H,6,8,14H2,1-3H3
InChIKeyJOXWTXCYRPIOAB-UHFFFAOYSA-N
XLogP5.74
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-7-methoxychromen-2-one
CID 5262372
3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid
CID 158615585
3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 39138075
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,5-dimethoxyanilino)ethanone
CID 54813893
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
7-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 1178038
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 8699580
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(2,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967754
3,4-dihydro-2H-quinolin-1-yl-(3-methoxy-4-methylphenyl)methanone
CID 51229053
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate (CID 86589200) is [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate is COc1ccc(OC)c(-c2c(C)c3ccc(OC(=O)N4CCCc5ccccc54)cc3oc2=O)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is JOXWTXCYRPIOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-17-21-12-10-20(34-28(31)29-14-6-8-18-7-4-5-9-23(18)29)16-25(21)35-27(30)26(17)22-15-19(32-2)11-13-24(22)33-3/h4-5,7,9-13,15-16H,6,8,14H2,1-3H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate?
[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86589200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).