[(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate

C34H43N3O8 — CID 144922686

IUPAC[(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate
SMILESCCC(C)=C(C)C(=O)c1cc([N+](=O)[O-])c2c(c1)c1cc(C(=O)/C(C)=N/OC(C)=O)ccc1n2CCCC(C)CC.COC(C)=O
InChIInChI=1S/C31H37N3O6.C3H6O2/c1-8-18(3)11-10-14-33-27-13-12-23(31(37)21(6)32-40-22(7)35)15-25(27)26-16-24(17-28(29(26)33)34(38)39)30(36)20(5)19(4)9-2;1-3(4)5-2/h12-13,15-18H,8-11,14H2,1-7H3;1-2H3/b20-19?,32-21+;
InChIKeyFGZOWAFYNRAEMB-ZPHPBDEXSA-N
MW621.73 g/mol
LogP7.76
Rot. Bonds12

About [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate

[(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate (PubChem CID 144922686) has the molecular formula C34H43N3O8 and a molecular weight of 621.73 g/mol. Its IUPAC name is [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate.

Molecular Properties

Compound Name[(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate
PubChem CID144922686
Molecular FormulaC34H43N3O8
Molecular Weight621.73 g/mol
Exact Mass621.31
IUPAC Name[(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate
SMILESCCC(C)=C(C)C(=O)c1cc([N+](=O)[O-])c2c(c1)c1cc(C(=O)/C(C)=N/OC(C)=O)ccc1n2CCCC(C)CC.COC(C)=O
InChIInChI=1S/C31H37N3O6.C3H6O2/c1-8-18(3)11-10-14-33-27-13-12-23(31(37)21(6)32-40-22(7)35)15-25(27)26-16-24(17-28(29(26)33)34(38)39)30(36)20(5)19(4)9-2;1-3(4)5-2/h12-13,15-18H,8-11,14H2,1-7H3;1-2H3/b20-19?,32-21+;
InChIKeyFGZOWAFYNRAEMB-ZPHPBDEXSA-N
XLogP7.76
TPSA147.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate
CID 130265962
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
CID 123399455
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
CID 76678151
1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
CID 76678132
[4-[6-[(2E)-2-acetyloxyiminopropanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846404
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
ethane;methoxymethane;1-methoxypropan-2-yl 2-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-nitrocarbazol-9-yl]acetate
CID 143707923
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate
CID 130265637

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate?
The IUPAC name of [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate (CID 144922686) is [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate.
What is the SMILES notation for [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate?
The canonical SMILES for [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate is CCC(C)=C(C)C(=O)c1cc([N+](=O)[O-])c2c(c1)c1cc(C(=O)/C(C)=N/OC(C)=O)ccc1n2CCCC(C)CC.COC(C)=O.
What is the InChIKey of [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate?
The InChIKey is FGZOWAFYNRAEMB-ZPHPBDEXSA-N. The full InChI is InChI=1S/C31H37N3O6.C3H6O2/c1-8-18(3)11-10-14-33-27-13-12-23(31(37)21(6)32-40-22(7)35)15-25(27)26-16-24(17-28(29(26)33)34(38)39)30(36)20(5)19(4)9-2;1-3(4)5-2/h12-13,15-18H,8-11,14H2,1-7H3;1-2H3/b20-19?,32-21+;.
What are the key properties of [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate?
[(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate has a molecular weight of 621.73 g/mol, XLogP of 7.76, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate is sourced from PubChem (CID 144922686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).