dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate

C24H23NO8 — CID 46650496

IUPACdimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc(C(=O)OC)c1
InChIInChI=1S/C24H23NO8/c1-13-18-6-5-17(30-2)12-20(18)33-24(29)19(13)7-8-21(26)25-16-10-14(22(27)31-3)9-15(11-16)23(28)32-4/h5-6,9-12H,7-8H2,1-4H3,(H,25,26)
InChIKeyVHDSJTMCVIALEA-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.25
Rot. Bonds7

About dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 46650496) has the molecular formula C24H23NO8 and a molecular weight of 453.45 g/mol. Its IUPAC name is dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
PubChem CID46650496
Molecular FormulaC24H23NO8
Molecular Weight453.45 g/mol
Exact Mass453.14
IUPAC Namedimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc(C(=O)OC)c1
InChIInChI=1S/C24H23NO8/c1-13-18-6-5-17(30-2)12-20(18)33-24(29)19(13)7-8-21(26)25-16-10-14(22(27)31-3)9-15(11-16)23(28)32-4/h5-6,9-12H,7-8H2,1-4H3,(H,25,26)
InChIKeyVHDSJTMCVIALEA-UHFFFAOYSA-N
XLogP3.25
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820
N-(3-cyanophenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51271966
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 34464629
N-cyclopropyl-3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzamide
CID 55462019
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 16604979
methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 33328017
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708300
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 46478105

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate (CID 46650496) is dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate?
The InChIKey is VHDSJTMCVIALEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO8/c1-13-18-6-5-17(30-2)12-20(18)33-24(29)19(13)7-8-21(26)25-16-10-14(22(27)31-3)9-15(11-16)23(28)32-4/h5-6,9-12H,7-8H2,1-4H3,(H,25,26).
What are the key properties of dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 453.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46650496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).