methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate

C28H34N2O5 — CID 172974305

IUPACmethyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate
SMILESCCCCC(CC)C(=O)c1ccc2c(c1)c1cc(C(=O)/C(CCC(=O)OC)=N/O)ccc1n2CC
InChIInChI=1S/C28H34N2O5/c1-5-8-9-18(6-2)27(32)19-10-13-24-21(16-19)22-17-20(11-14-25(22)30(24)7-3)28(33)23(29-34)12-15-26(31)35-4/h10-11,13-14,16-18,34H,5-9,12,15H2,1-4H3/b29-23+
InChIKeyNXAJNLWINFZVBY-BYNJWEBRSA-N
MW478.59 g/mol
LogP6.18
Rot. Bonds12

About methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate

methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate (PubChem CID 172974305) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate
PubChem CID172974305
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namemethyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate
SMILESCCCCC(CC)C(=O)c1ccc2c(c1)c1cc(C(=O)/C(CCC(=O)OC)=N/O)ccc1n2CC
InChIInChI=1S/C28H34N2O5/c1-5-8-9-18(6-2)27(32)19-10-13-24-21(16-19)22-17-20(11-14-25(22)30(24)7-3)28(33)23(29-34)12-15-26(31)35-4/h10-11,13-14,16-18,34H,5-9,12,15H2,1-4H3/b29-23+
InChIKeyNXAJNLWINFZVBY-BYNJWEBRSA-N
XLogP6.18
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate?
The IUPAC name of methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate (CID 172974305) is methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate.
What is the SMILES notation for methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate?
The canonical SMILES for methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate is CCCCC(CC)C(=O)c1ccc2c(c1)c1cc(C(=O)/C(CCC(=O)OC)=N/O)ccc1n2CC.
What is the InChIKey of methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate?
The InChIKey is NXAJNLWINFZVBY-BYNJWEBRSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-5-8-9-18(6-2)27(32)19-10-13-24-21(16-19)22-17-20(11-14-25(22)30(24)7-3)28(33)23(29-34)12-15-26(31)35-4/h10-11,13-14,16-18,34H,5-9,12,15H2,1-4H3/b29-23+.
What are the key properties of methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate?
methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate has a molecular weight of 478.59 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-5-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-hydroxyimino-5-oxopentanoate is sourced from PubChem (CID 172974305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).