[(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate

C40H57N3O6S — CID 130265960

IUPAC[(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate
SMILESCCC/C(=N\OC(=O)C(C)C)c1ccc(Sc2ccc(/C(CCC3CCCCC3)=N\OC(=O)C(C)C)cc2[N+](=O)[O-])c(CCCCC(C)C)c1
InChIInChI=1S/C40H57N3O6S/c1-8-14-34(41-48-39(44)28(4)5)31-20-23-37(33(25-31)18-13-12-15-27(2)3)50-38-24-21-32(26-36(38)43(46)47)35(42-49-40(45)29(6)7)22-19-30-16-10-9-11-17-30/h20-21,23-30H,8-19,22H2,1-7H3/b41-34+,42-35-
InChIKeyFGJATEZYESVZFH-YYHARJNFSA-N
MW707.98 g/mol
LogP11.08
Rot. Bonds19

About [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate

[(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate (PubChem CID 130265960) has the molecular formula C40H57N3O6S and a molecular weight of 707.98 g/mol. Its IUPAC name is [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate
PubChem CID130265960
Molecular FormulaC40H57N3O6S
Molecular Weight707.98 g/mol
Exact Mass707.40
IUPAC Name[(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate
SMILESCCC/C(=N\OC(=O)C(C)C)c1ccc(Sc2ccc(/C(CCC3CCCCC3)=N\OC(=O)C(C)C)cc2[N+](=O)[O-])c(CCCCC(C)C)c1
InChIInChI=1S/C40H57N3O6S/c1-8-14-34(41-48-39(44)28(4)5)31-20-23-37(33(25-31)18-13-12-15-27(2)3)50-38-24-21-32(26-36(38)43(46)47)35(42-49-40(45)29(6)7)22-19-30-16-10-9-11-17-30/h20-21,23-30H,8-19,22H2,1-7H3/b41-34+,42-35-
InChIKeyFGJATEZYESVZFH-YYHARJNFSA-N
XLogP11.08
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.98
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate with MolForge

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Related Compounds

[(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate
CID 144922688
[(E)-[1-[8-[(E)-N-acetyloxy-C-butylcarbonimidoyl]-4,6-dinitrodibenzofuran-2-yl]-3-methoxypropylidene]amino] propanoate;[(E)-1-[8-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-4,6-dinitrodibenzofuran-2-yl]propylideneamino] acetate;[(E)-1-[4-[4-[(E)-N-acetyloxy-C-(3-methoxypropyl)carbonimidoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]butylideneamino] acetate;[8-[(2E)-5-methoxy-2-(2-methylpropanoyloxyimino)pentanoyl]-4-(5-methylhexyl)-6-nitrodibenzofuran-2-carbonyl]-(3-methoxypropyl)-(2-methylpropanoyloxymethylidene)azanium
CID 172957780
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane
CID 144922672
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012
[(E)-1-[6-[(E)-N-acetyloxy-C-cyclohexylcarbonimidoyl]-9-ethyl-1-nitrocarbazol-3-yl]propylideneamino] acetate;[(E)-1-[6-[(E)-N-acetyloxy-C-(2-cyclohexylethyl)carbonimidoyl]-9-ethyl-1,8-dinitrocarbazol-3-yl]propylideneamino] acetate;[(E)-1-[6-[(E)-N-acetyloxy-C-(cyclohexylmethyl)carbonimidoyl]-9-ethyl-1,8-dinitrocarbazol-3-yl]butylideneamino] acetate;[(E)-1-[6-[(E)-C-cyclohexyl-N-(cyclopentanecarbonyloxy)carbonimidoyl]-1,9-diethyl-8-nitrocarbazol-3-yl]butylideneamino] cyclopentanecarboxylate;[(E)-[1-[1,9-diethyl-6-[(E)-C-(2-methylpropyl)-N-propanoyloxycarbonimidoyl]-8-nitrocarbazol-3-yl]-3-methylbutylidene]amino] propanoate
CID 172928543
[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate
CID 130265962
[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate
CID 162451753
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
3-nitro-4-pentylbenzoic acid
CID 70306199
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate
CID 4117621
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 119632528

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate?
The IUPAC name of [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate (CID 130265960) is [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate.
What is the SMILES notation for [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate?
The canonical SMILES for [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate is CCC/C(=N\OC(=O)C(C)C)c1ccc(Sc2ccc(/C(CCC3CCCCC3)=N\OC(=O)C(C)C)cc2[N+](=O)[O-])c(CCCCC(C)C)c1.
What is the InChIKey of [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate?
The InChIKey is FGJATEZYESVZFH-YYHARJNFSA-N. The full InChI is InChI=1S/C40H57N3O6S/c1-8-14-34(41-48-39(44)28(4)5)31-20-23-37(33(25-31)18-13-12-15-27(2)3)50-38-24-21-32(26-36(38)43(46)47)35(42-49-40(45)29(6)7)22-19-30-16-10-9-11-17-30/h20-21,23-30H,8-19,22H2,1-7H3/b41-34+,42-35-.
What are the key properties of [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate?
[(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate has a molecular weight of 707.98 g/mol, XLogP of 11.08, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate is sourced from PubChem (CID 130265960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).