methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate

C29H32N2O6 — CID 172949964

IUPACmethyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
SMILESCCn1c2ccc(C(=O)/C(CCC(=O)OC)=N\OC(C)=O)cc2c2cc(C(=O)C3CCCCC3)ccc21
InChIInChI=1S/C29H32N2O6/c1-4-31-25-13-10-20(28(34)19-8-6-5-7-9-19)16-22(25)23-17-21(11-14-26(23)31)29(35)24(30-37-18(2)32)12-15-27(33)36-3/h10-11,13-14,16-17,19H,4-9,12,15H2,1-3H3/b30-24-
InChIKeyXAOOHGSFRJNLPK-KRUMMXJUSA-N
MW504.58 g/mol
LogP5.63
Rot. Bonds9

About methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate

methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate (PubChem CID 172949964) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
PubChem CID172949964
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Namemethyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
SMILESCCn1c2ccc(C(=O)/C(CCC(=O)OC)=N\OC(C)=O)cc2c2cc(C(=O)C3CCCCC3)ccc21
InChIInChI=1S/C29H32N2O6/c1-4-31-25-13-10-20(28(34)19-8-6-5-7-9-19)16-22(25)23-17-21(11-14-26(23)31)29(35)24(30-37-18(2)32)12-15-27(33)36-3/h10-11,13-14,16-17,19H,4-9,12,15H2,1-3H3/b30-24-
InChIKeyXAOOHGSFRJNLPK-KRUMMXJUSA-N
XLogP5.63
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The IUPAC name of methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate (CID 172949964) is methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate.
What is the SMILES notation for methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The canonical SMILES for methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate is CCn1c2ccc(C(=O)/C(CCC(=O)OC)=N\OC(C)=O)cc2c2cc(C(=O)C3CCCCC3)ccc21.
What is the InChIKey of methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The InChIKey is XAOOHGSFRJNLPK-KRUMMXJUSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-4-31-25-13-10-20(28(34)19-8-6-5-7-9-19)16-22(25)23-17-21(11-14-26(23)31)29(35)24(30-37-18(2)32)12-15-27(33)36-3/h10-11,13-14,16-17,19H,4-9,12,15H2,1-3H3/b30-24-.
What are the key properties of methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate has a molecular weight of 504.58 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate is sourced from PubChem (CID 172949964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).