[(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C46H46F4N2O5 — CID 88586920

IUPAC[(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCCCOCCn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C46H46F4N2O5/c1-6-7-8-13-21-55-22-20-52-39-19-18-32(42(51-57-31(5)53)35-16-11-12-17-40(35)56-27-46(49,50)45(47)48)25-36(39)37-26-38(33-14-9-10-15-34(33)43(37)52)44(54)41-29(3)23-28(2)24-30(41)4/h9-12,14-19,23-26,45H,6-8,13,20-22,27H2,1-5H3/b51-42-
InChIKeyKCWFTRAGUIAFNE-OZCIJLEVSA-N
MW782.87 g/mol
LogP11.30
Rot. Bonds17

About [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 88586920) has the molecular formula C46H46F4N2O5 and a molecular weight of 782.87 g/mol. Its IUPAC name is [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID88586920
Molecular FormulaC46H46F4N2O5
Molecular Weight782.87 g/mol
Exact Mass782.33
IUPAC Name[(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCCCOCCn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C46H46F4N2O5/c1-6-7-8-13-21-55-22-20-52-39-19-18-32(42(51-57-31(5)53)35-16-11-12-17-40(35)56-27-46(49,50)45(47)48)25-36(39)37-26-38(33-14-9-10-15-34(33)43(37)52)44(54)41-29(3)23-28(2)24-30(41)4/h9-12,14-19,23-26,45H,6-8,13,20-22,27H2,1-5H3/b51-42-
InChIKeyKCWFTRAGUIAFNE-OZCIJLEVSA-N
XLogP11.30
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 88586920) is [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCCCCCOCCn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.
What is the InChIKey of [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is KCWFTRAGUIAFNE-OZCIJLEVSA-N. The full InChI is InChI=1S/C46H46F4N2O5/c1-6-7-8-13-21-55-22-20-52-39-19-18-32(42(51-57-31(5)53)35-16-11-12-17-40(35)56-27-46(49,50)45(47)48)25-36(39)37-26-38(33-14-9-10-15-34(33)43(37)52)44(54)41-29(3)23-28(2)24-30(41)4/h9-12,14-19,23-26,45H,6-8,13,20-22,27H2,1-5H3/b51-42-.
What are the key properties of [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 782.87 g/mol, XLogP of 11.30, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[11-(2-hexoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 88586920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).