ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate

C23H27Cl2NO5 — CID 42709217

IUPACethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27Cl2NO5/c1-4-31-23(28)10-9-22(27)26(12-11-17-6-7-18(24)14-19(17)25)15-16-5-8-20(29-2)21(13-16)30-3/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyBSQOTGUUJJDSSB-UHFFFAOYSA-N
MW468.38 g/mol
LogP4.93
Rot. Bonds11

About ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate

ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate (PubChem CID 42709217) has the molecular formula C23H27Cl2NO5 and a molecular weight of 468.38 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate
PubChem CID42709217
Molecular FormulaC23H27Cl2NO5
Molecular Weight468.38 g/mol
Exact Mass467.13
IUPAC Nameethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27Cl2NO5/c1-4-31-23(28)10-9-22(27)26(12-11-17-6-7-18(24)14-19(17)25)15-16-5-8-20(29-2)21(13-16)30-3/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyBSQOTGUUJJDSSB-UHFFFAOYSA-N
XLogP4.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea
CID 42709219
ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 42695754
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 42701741
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 42709089
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]furan-2-carboxamide
CID 42701738
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-ethoxyphenyl)methyl]pentanamide
CID 42709118
N-[(3,4-dimethoxyphenyl)methyl]-N-propylbutanamide
CID 71106778
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl N-(2-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 124908731
2-(2,5-dichlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 55398454
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108989707
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(3-phenoxyphenyl)methyl]dodecanamide
CID 42702978

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate (CID 42709217) is ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate?
The InChIKey is BSQOTGUUJJDSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO5/c1-4-31-23(28)10-9-22(27)26(12-11-17-6-7-18(24)14-19(17)25)15-16-5-8-20(29-2)21(13-16)30-3/h5-8,13-14H,4,9-12,15H2,1-3H3.
What are the key properties of ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate?
ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate has a molecular weight of 468.38 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42709217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).