ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate

C23H29NO5 — CID 146507543

IUPACethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(c1cc(OC)cc(OC)c1)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29NO5/c1-7-29-22(26)9-8-21(25)24(23-16(3)10-15(2)11-17(23)4)18-12-19(27-5)14-20(13-18)28-6/h10-14H,7-9H2,1-6H3
InChIKeyLWEOJSJOGHXICU-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.64
Rot. Bonds8

About ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate

ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate (PubChem CID 146507543) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate
PubChem CID146507543
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Nameethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(c1cc(OC)cc(OC)c1)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29NO5/c1-7-29-22(26)9-8-21(25)24(23-16(3)10-15(2)11-17(23)4)18-12-19(27-5)14-20(13-18)28-6/h10-14H,7-9H2,1-6H3
InChIKeyLWEOJSJOGHXICU-UHFFFAOYSA-N
XLogP4.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate (CID 146507543) is ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate is CCOC(=O)CCC(=O)N(c1cc(OC)cc(OC)c1)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate?
The InChIKey is LWEOJSJOGHXICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-7-29-22(26)9-8-21(25)24(23-16(3)10-15(2)11-17(23)4)18-12-19(27-5)14-20(13-18)28-6/h10-14H,7-9H2,1-6H3.
What are the key properties of ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate?
ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate has a molecular weight of 399.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethoxy-N-(2,4,6-trimethylphenyl)anilino)-4-oxobutanoate is sourced from PubChem (CID 146507543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).