[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

C24H23Cl2NO6 — CID 46660894

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OCC(=O)NC(C)c3ccc(Cl)c(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C24H23Cl2NO6/c1-13-17-6-5-16(31-3)11-21(17)33-24(30)18(13)7-9-23(29)32-12-22(28)27-14(2)15-4-8-19(25)20(26)10-15/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(H,27,28)
InChIKeyZQDLWAQASKTTTL-UHFFFAOYSA-N
MW492.36 g/mol
LogP4.77
Rot. Bonds8

About [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 46660894) has the molecular formula C24H23Cl2NO6 and a molecular weight of 492.36 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
PubChem CID46660894
Molecular FormulaC24H23Cl2NO6
Molecular Weight492.36 g/mol
Exact Mass491.09
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OCC(=O)NC(C)c3ccc(Cl)c(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C24H23Cl2NO6/c1-13-17-6-5-16(31-3)11-21(17)33-24(30)18(13)7-9-23(29)32-12-22(28)27-14(2)15-4-8-19(25)20(26)10-15/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(H,27,28)
InChIKeyZQDLWAQASKTTTL-UHFFFAOYSA-N
XLogP4.77
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.77
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

[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-(1-pyridin-4-ylethyl)propanamide
CID 51272048
methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 33328017
N-[1-(3,4-dichlorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42900895
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 46554584
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7957969
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
N-(2-amino-1-cyclopropylethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119613652
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24524850

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 46660894) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is COc1ccc2c(C)c(CCC(=O)OCC(=O)NC(C)c3ccc(Cl)c(Cl)c3)c(=O)oc2c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The InChIKey is ZQDLWAQASKTTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO6/c1-13-17-6-5-16(31-3)11-21(17)33-24(30)18(13)7-9-23(29)32-12-22(28)27-14(2)15-4-8-19(25)20(26)10-15/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(H,27,28).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 492.36 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 46660894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).