ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate

C25H39NO5 — CID 11750865

IUPACethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCCCCCCCCCCCC(=O)NC(CC(=O)c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C25H39NO5/c1-4-6-7-8-9-10-11-12-13-14-24(28)26-22(25(29)31-5-2)19-23(27)20-15-17-21(30-3)18-16-20/h15-18,22H,4-14,19H2,1-3H3,(H,26,28)
InChIKeySSFLAELSXBGJHK-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.24
Rot. Bonds17

About ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate

ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 11750865) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
PubChem CID11750865
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Nameethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCCCCCCCCCCCC(=O)NC(CC(=O)c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C25H39NO5/c1-4-6-7-8-9-10-11-12-13-14-24(28)26-22(25(29)31-5-2)19-23(27)20-15-17-21(30-3)18-16-20/h15-18,22H,4-14,19H2,1-3H3,(H,26,28)
InChIKeySSFLAELSXBGJHK-UHFFFAOYSA-N
XLogP5.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate (CID 11750865) is ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate is CCCCCCCCCCCC(=O)NC(CC(=O)c1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is SSFLAELSXBGJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5/c1-4-6-7-8-9-10-11-12-13-14-24(28)26-22(25(29)31-5-2)19-23(27)20-15-17-21(30-3)18-16-20/h15-18,22H,4-14,19H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate?
ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 433.59 g/mol, XLogP of 5.24, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 11750865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).