methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate

C23H23NO6 — CID 18131820

IUPACmethyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc1
InChIInChI=1S/C23H23NO6/c1-14-18-9-8-17(28-2)12-20(18)30-23(27)19(14)10-11-21(25)24-13-15-4-6-16(7-5-15)22(26)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyAQYZHKSOOZIJKO-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.15
Rot. Bonds7

About methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate

methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate (PubChem CID 18131820) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
PubChem CID18131820
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Namemethyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc1
InChIInChI=1S/C23H23NO6/c1-14-18-9-8-17(28-2)12-20(18)30-23(27)19(14)10-11-21(25)24-13-15-4-6-16(7-5-15)22(26)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyAQYZHKSOOZIJKO-UHFFFAOYSA-N
XLogP3.15
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate with MolForge

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Related Compounds

3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55839692
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 33327036
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 51280681
N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55898150
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]propanamide
CID 55693252
N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 95783109
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate (CID 18131820) is methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc1.
What is the InChIKey of methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate?
The InChIKey is AQYZHKSOOZIJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14-18-9-8-17(28-2)12-20(18)30-23(27)19(14)10-11-21(25)24-13-15-4-6-16(7-5-15)22(26)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate?
methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate is sourced from PubChem (CID 18131820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).