[9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone

C52H45F6N3O6 — CID 172939533

IUPAC[9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone
SMILESCCOCCn1c2ccc(C(=O)c3ccccc3C(F)(F)F)cc2c2cc(/C(C)=N/O)ccc21.CCOCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C26H23F3N2O3.C26H22F3NO3/c1-3-34-13-12-31-23-10-8-17(16(2)30-33)14-20(23)21-15-18(9-11-24(21)31)25(32)19-6-4-5-7-22(19)26(27,28)29;1-3-33-13-12-30-23-10-8-17(16(2)31)14-20(23)21-15-18(9-11-24(21)30)25(32)19-6-4-5-7-22(19)26(27,28)29/h4-11,14-15,33H,3,12-13H2,1-2H3;4-11,14-15H,3,12-13H2,1-2H3/b30-16+;
InChIKeySZYJCZZYDXPUIA-IGNXELRDSA-N
MW921.93 g/mol
LogP12.56
Rot. Bonds14

About [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone

[9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone (PubChem CID 172939533) has the molecular formula C52H45F6N3O6 and a molecular weight of 921.93 g/mol. Its IUPAC name is [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone.

Molecular Properties

Compound Name[9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone
PubChem CID172939533
Molecular FormulaC52H45F6N3O6
Molecular Weight921.93 g/mol
Exact Mass921.32
IUPAC Name[9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone
SMILESCCOCCn1c2ccc(C(=O)c3ccccc3C(F)(F)F)cc2c2cc(/C(C)=N/O)ccc21.CCOCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C26H23F3N2O3.C26H22F3NO3/c1-3-34-13-12-31-23-10-8-17(16(2)30-33)14-20(23)21-15-18(9-11-24(21)31)25(32)19-6-4-5-7-22(19)26(27,28)29;1-3-33-13-12-30-23-10-8-17(16(2)31)14-20(23)21-15-18(9-11-24(21)30)25(32)19-6-4-5-7-22(19)26(27,28)29/h4-11,14-15,33H,3,12-13H2,1-2H3;4-11,14-15H,3,12-13H2,1-2H3/b30-16+;
InChIKeySZYJCZZYDXPUIA-IGNXELRDSA-N
XLogP12.56
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.93
LogP ≤ 512.56
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[9-(2-ethoxyethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
CID 118109530
[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
CID 156761518
[6-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]-9-[2-[2-[2-[3-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]-6-(2,4,6-trimethylbenzoyl)carbazol-9-yl]ethoxy]ethoxy]ethyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone
CID 131742093
1-[6-benzoyl-9-(2-ethoxyethyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 147554398
(3-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 62801807
1-[6-acetyl-9-(2-bromoethyl)carbazol-3-yl]ethanone
CID 58544922
4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(2-methylbenzoyl)carbazol-3-yl]butan-1-one;[6-[(E)-C-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxycarbonimidoyl]-9-(2-ethoxyethyl)carbazol-3-yl]-(2-methylphenyl)methanone;hydroxylamine;hydrochloride
CID 172972513
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
CID 105098073
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
CID 135031024
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930

Frequently Asked Questions

What is the IUPAC name of [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone?
The IUPAC name of [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone (CID 172939533) is [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone.
What is the SMILES notation for [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone?
The canonical SMILES for [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone is CCOCCn1c2ccc(C(=O)c3ccccc3C(F)(F)F)cc2c2cc(/C(C)=N/O)ccc21.CCOCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)c3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone?
The InChIKey is SZYJCZZYDXPUIA-IGNXELRDSA-N. The full InChI is InChI=1S/C26H23F3N2O3.C26H22F3NO3/c1-3-34-13-12-31-23-10-8-17(16(2)30-33)14-20(23)21-15-18(9-11-24(21)31)25(32)19-6-4-5-7-22(19)26(27,28)29;1-3-33-13-12-30-23-10-8-17(16(2)31)14-20(23)21-15-18(9-11-24(21)30)25(32)19-6-4-5-7-22(19)26(27,28)29/h4-11,14-15,33H,3,12-13H2,1-2H3;4-11,14-15H,3,12-13H2,1-2H3/b30-16+;.
What are the key properties of [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone?
[9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone has a molecular weight of 921.93 g/mol, XLogP of 12.56, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone is sourced from PubChem (CID 172939533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).