ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate

C28H27N3O6 — CID 142713633

IUPACethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate
SMILESCCOC(=O)CCC(=NOC(C)=O)c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2Cc1ccc(C)cc1
InChIInChI=1S/C28H27N3O6/c1-4-36-28(33)14-11-25(29-37-19(3)32)21-9-12-26-23(15-21)24-16-22(31(34)35)10-13-27(24)30(26)17-20-7-5-18(2)6-8-20/h5-10,12-13,15-16H,4,11,14,17H2,1-3H3
InChIKeyCNMNIBGLJZNUJH-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.67
Rot. Bonds9

About ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate

ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate (PubChem CID 142713633) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate
PubChem CID142713633
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Nameethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate
SMILESCCOC(=O)CCC(=NOC(C)=O)c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2Cc1ccc(C)cc1
InChIInChI=1S/C28H27N3O6/c1-4-36-28(33)14-11-25(29-37-19(3)32)21-9-12-26-23(15-21)24-16-22(31(34)35)10-13-27(24)30(26)17-20-7-5-18(2)6-8-20/h5-10,12-13,15-16H,4,11,14,17H2,1-3H3
InChIKeyCNMNIBGLJZNUJH-UHFFFAOYSA-N
XLogP5.67
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate?
The IUPAC name of ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate (CID 142713633) is ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate.
What is the SMILES notation for ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate?
The canonical SMILES for ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate is CCOC(=O)CCC(=NOC(C)=O)c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2Cc1ccc(C)cc1.
What is the InChIKey of ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate?
The InChIKey is CNMNIBGLJZNUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-4-36-28(33)14-11-25(29-37-19(3)32)21-9-12-26-23(15-21)24-16-22(31(34)35)10-13-27(24)30(26)17-20-7-5-18(2)6-8-20/h5-10,12-13,15-16H,4,11,14,17H2,1-3H3.
What are the key properties of ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate?
ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate has a molecular weight of 501.54 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxyimino-4-[9-[(4-methylphenyl)methyl]-6-nitrocarbazol-3-yl]butanoate is sourced from PubChem (CID 142713633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).