[11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone

C44H44F4N2O3 — CID 87281149

IUPAC[11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N/O)c3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21
InChIInChI=1S/C44H44F4N2O3/c1-6-8-11-29(7-2)24-50-38-19-16-31(42(51)39-27(4)20-26(3)21-28(39)5)22-35(38)37-23-36(33-12-9-10-13-34(33)41(37)50)40(49-52)30-14-17-32(18-15-30)53-25-44(47,48)43(45)46/h9-10,12-23,29,43,52H,6-8,11,24-25H2,1-5H3/b49-40+
InChIKeyDNTRGLFRQQZTCJ-URKJGAIASA-N
MW724.84 g/mol
LogP11.83
Rot. Bonds14

About [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone

[11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 87281149) has the molecular formula C44H44F4N2O3 and a molecular weight of 724.84 g/mol. Its IUPAC name is [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID87281149
Molecular FormulaC44H44F4N2O3
Molecular Weight724.84 g/mol
Exact Mass724.33
IUPAC Name[11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N/O)c3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21
InChIInChI=1S/C44H44F4N2O3/c1-6-8-11-29(7-2)24-50-38-19-16-31(42(51)39-27(4)20-26(3)21-28(39)5)22-35(38)37-23-36(33-12-9-10-13-34(33)41(37)50)40(49-52)30-14-17-32(18-15-30)53-25-44(47,48)43(45)46/h9-10,12-23,29,43,52H,6-8,11,24-25H2,1-5H3/b49-40+
InChIKeyDNTRGLFRQQZTCJ-URKJGAIASA-N
XLogP11.83
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.84
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone (CID 87281149) is [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone is CCCCC(CC)Cn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N/O)c3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21.
What is the InChIKey of [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is DNTRGLFRQQZTCJ-URKJGAIASA-N. The full InChI is InChI=1S/C44H44F4N2O3/c1-6-8-11-29(7-2)24-50-38-19-16-31(42(51)39-27(4)20-26(3)21-28(39)5)22-35(38)37-23-36(33-12-9-10-13-34(33)41(37)50)40(49-52)30-14-17-32(18-15-30)53-25-44(47,48)43(45)46/h9-10,12-23,29,43,52H,6-8,11,24-25H2,1-5H3/b49-40+.
What are the key properties of [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone?
[11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 724.84 g/mol, XLogP of 11.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(2-ethylhexyl)-5-[(E)-N-hydroxy-C-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 87281149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).