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

C48H50F4N2O4 — CID 87281129

IUPAC[(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)c(C)c(C)c(C)c3C)c3ccccc3c21
InChIInChI=1S/C48H50F4N2O4/c1-9-11-16-33(10-2)25-54-41-22-21-34(44(53-58-32(8)55)37-19-14-15-20-42(37)57-26-48(51,52)47(49)50)23-38(41)39-24-40(35-17-12-13-18-36(35)45(39)54)46(56)43-30(6)28(4)27(3)29(5)31(43)7/h12-15,17-24,33,47H,9-11,16,25-26H2,1-8H3/b53-44-
InChIKeyPFAIRUOVVXWSFA-VIVIGYJNSA-N
MW794.93 g/mol
LogP12.53
Rot. Bonds15

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

[(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 87281129) has the molecular formula C48H50F4N2O4 and a molecular weight of 794.93 g/mol. Its IUPAC name is [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID87281129
Molecular FormulaC48H50F4N2O4
Molecular Weight794.93 g/mol
Exact Mass794.37
IUPAC Name[(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)c(C)c(C)c(C)c3C)c3ccccc3c21
InChIInChI=1S/C48H50F4N2O4/c1-9-11-16-33(10-2)25-54-41-22-21-34(44(53-58-32(8)55)37-19-14-15-20-42(37)57-26-48(51,52)47(49)50)23-38(41)39-24-40(35-17-12-13-18-36(35)45(39)54)46(56)43-30(6)28(4)27(3)29(5)31(43)7/h12-15,17-24,33,47H,9-11,16,25-26H2,1-8H3/b53-44-
InChIKeyPFAIRUOVVXWSFA-VIVIGYJNSA-N
XLogP12.53
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.93
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 87281129) is [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)c(C)c(C)c(C)c3C)c3ccccc3c21.
What is the InChIKey of [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is PFAIRUOVVXWSFA-VIVIGYJNSA-N. The full InChI is InChI=1S/C48H50F4N2O4/c1-9-11-16-33(10-2)25-54-41-22-21-34(44(53-58-32(8)55)37-19-14-15-20-42(37)57-26-48(51,52)47(49)50)23-38(41)39-24-40(35-17-12-13-18-36(35)45(39)54)46(56)43-30(6)28(4)27(3)29(5)31(43)7/h12-15,17-24,33,47H,9-11,16,25-26H2,1-8H3/b53-44-.
What are the key properties of [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 794.93 g/mol, XLogP of 12.53, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 87281129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).