[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

C23H22ClNO6 — CID 33327036

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OCC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C23H22ClNO6/c1-14-18-8-7-17(29-2)11-20(18)31-23(28)19(14)9-10-22(27)30-13-21(26)25-12-15-3-5-16(24)6-4-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,25,26)
InChIKeyZIKUDWZVLBJQMW-UHFFFAOYSA-N
MW443.88 g/mol
LogP3.56
Rot. Bonds8

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 33327036) has the molecular formula C23H22ClNO6 and a molecular weight of 443.88 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
PubChem CID33327036
Molecular FormulaC23H22ClNO6
Molecular Weight443.88 g/mol
Exact Mass443.11
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OCC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C23H22ClNO6/c1-14-18-8-7-17(29-2)11-20(18)31-23(28)19(14)9-10-22(27)30-13-21(26)25-12-15-3-5-16(24)6-4-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,25,26)
InChIKeyZIKUDWZVLBJQMW-UHFFFAOYSA-N
XLogP3.56
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 46660894
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
methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 33328017
N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55898150
3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
CID 129053570
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
(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-pyridin-4-ylpropanamide
CID 51297554

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 33327036) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is COc1ccc2c(C)c(CCC(=O)OCC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The InChIKey is ZIKUDWZVLBJQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO6/c1-14-18-8-7-17(29-2)11-20(18)31-23(28)19(14)9-10-22(27)30-13-21(26)25-12-15-3-5-16(24)6-4-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,25,26).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 443.88 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 33327036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).