[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate

C34H40FN3O3 — CID 155359084

IUPAC[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(CF)=N/OC(=O)N(CC)CC)ccc21
InChIInChI=1S/C34H40FN3O3/c1-5-9-13-24(6-2)23-38-31-18-16-26(30(22-35)36-41-34(40)37(7-3)8-4)20-28(31)29-21-27(17-19-32(29)38)33(39)25-14-11-10-12-15-25/h10-12,14-21,24H,5-9,13,22-23H2,1-4H3/b36-30+
InChIKeyQRIUNOFSDWGMKC-FMIFUCRQSA-N
MW557.71 g/mol
LogP8.39
Rot. Bonds13

About [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate

[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate (PubChem CID 155359084) has the molecular formula C34H40FN3O3 and a molecular weight of 557.71 g/mol. Its IUPAC name is [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
PubChem CID155359084
Molecular FormulaC34H40FN3O3
Molecular Weight557.71 g/mol
Exact Mass557.31
IUPAC Name[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(CF)=N/OC(=O)N(CC)CC)ccc21
InChIInChI=1S/C34H40FN3O3/c1-5-9-13-24(6-2)23-38-31-18-16-26(30(22-35)36-41-34(40)37(7-3)8-4)20-28(31)29-21-27(17-19-32(29)38)33(39)25-14-11-10-12-15-25/h10-12,14-21,24H,5-9,13,22-23H2,1-4H3/b36-30+
InChIKeyQRIUNOFSDWGMKC-FMIFUCRQSA-N
XLogP8.39
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[9-(2-ethylbutyl)carbazol-3-yl]-phenylmethanone
CID 70957250
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
CID 156846312
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate
CID 167244680
[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
CID 156846277
[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
CID 156846319
(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
CID 166731425
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
[(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate
CID 155358924
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate
CID 130327058

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate?
The IUPAC name of [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate (CID 155359084) is [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate.
What is the SMILES notation for [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate?
The canonical SMILES for [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate is CCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(CF)=N/OC(=O)N(CC)CC)ccc21.
What is the InChIKey of [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate?
The InChIKey is QRIUNOFSDWGMKC-FMIFUCRQSA-N. The full InChI is InChI=1S/C34H40FN3O3/c1-5-9-13-24(6-2)23-38-31-18-16-26(30(22-35)36-41-34(40)37(7-3)8-4)20-28(31)29-21-27(17-19-32(29)38)33(39)25-14-11-10-12-15-25/h10-12,14-21,24H,5-9,13,22-23H2,1-4H3/b36-30+.
What are the key properties of [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate?
[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate has a molecular weight of 557.71 g/mol, XLogP of 8.39, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate is sourced from PubChem (CID 155359084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).