ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate

C21H31NO4 — CID 154720263

IUPACethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C=O)[C@@H](C)CCC=C(C)C
InChIInChI=1S/C21H31NO4/c1-6-26-21(24)20(22-17-10-12-18(25-5)13-11-17)19(14-23)16(4)9-7-8-15(2)3/h8,10-14,16,19-20,22H,6-7,9H2,1-5H3/t16-,19+,20-/m0/s1
InChIKeyFSHSEZZYGRMIEB-DBVUQKKJSA-N
MW361.48 g/mol
LogP4.24
Rot. Bonds11

About ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate

ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate (PubChem CID 154720263) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate
PubChem CID154720263
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C=O)[C@@H](C)CCC=C(C)C
InChIInChI=1S/C21H31NO4/c1-6-26-21(24)20(22-17-10-12-18(25-5)13-11-17)19(14-23)16(4)9-7-8-15(2)3/h8,10-14,16,19-20,22H,6-7,9H2,1-5H3/t16-,19+,20-/m0/s1
InChIKeyFSHSEZZYGRMIEB-DBVUQKKJSA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
CID 134918506
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 101379387
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
CID 90747812
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline
CID 134862029
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate?
The IUPAC name of ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate (CID 154720263) is ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate.
What is the SMILES notation for ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate?
The canonical SMILES for ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C=O)[C@@H](C)CCC=C(C)C.
What is the InChIKey of ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate?
The InChIKey is FSHSEZZYGRMIEB-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H31NO4/c1-6-26-21(24)20(22-17-10-12-18(25-5)13-11-17)19(14-23)16(4)9-7-8-15(2)3/h8,10-14,16,19-20,22H,6-7,9H2,1-5H3/t16-,19+,20-/m0/s1.
What are the key properties of ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate?
ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate has a molecular weight of 361.48 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate is sourced from PubChem (CID 154720263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).