[(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C44H41ClF4N2O4 — CID 130327060

IUPAC[(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)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)cccc3Cl)c3ccccc3c21
InChIInChI=1S/C44H41ClF4N2O4/c1-5-7-14-28(6-2)24-51-37-21-20-29(40(50-55-27(4)52)32-17-10-11-19-38(32)54-25-44(48,49)43(46)47)22-33(37)34-23-35(30-15-8-9-16-31(30)41(34)51)42(53)39-26(3)13-12-18-36(39)45/h8-13,15-23,28,43H,5-7,14,24-25H2,1-4H3/b50-40+
InChIKeyPQMLFVFROOYAAL-BQTQVFSXSA-N
MW773.27 g/mol
LogP11.95
Rot. Bonds15

About [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 130327060) has the molecular formula C44H41ClF4N2O4 and a molecular weight of 773.27 g/mol. Its IUPAC name is [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID130327060
Molecular FormulaC44H41ClF4N2O4
Molecular Weight773.27 g/mol
Exact Mass772.27
IUPAC Name[(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)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)cccc3Cl)c3ccccc3c21
InChIInChI=1S/C44H41ClF4N2O4/c1-5-7-14-28(6-2)24-51-37-21-20-29(40(50-55-27(4)52)32-17-10-11-19-38(32)54-25-44(48,49)43(46)47)22-33(37)34-23-35(30-15-8-9-16-31(30)41(34)51)42(53)39-26(3)13-12-18-36(39)45/h8-13,15-23,28,43H,5-7,14,24-25H2,1-4H3/b50-40+
InChIKeyPQMLFVFROOYAAL-BQTQVFSXSA-N
XLogP11.95
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.27
LogP ≤ 511.95
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 [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 130327060) is [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)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)cccc3Cl)c3ccccc3c21.
What is the InChIKey of [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is PQMLFVFROOYAAL-BQTQVFSXSA-N. The full InChI is InChI=1S/C44H41ClF4N2O4/c1-5-7-14-28(6-2)24-51-37-21-20-29(40(50-55-27(4)52)32-17-10-11-19-38(32)54-25-44(48,49)43(46)47)22-33(37)34-23-35(30-15-8-9-16-31(30)41(34)51)42(53)39-26(3)13-12-18-36(39)45/h8-13,15-23,28,43H,5-7,14,24-25H2,1-4H3/b50-40+.
What are the key properties of [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 773.27 g/mol, XLogP of 11.95, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[5-(2-chloro-6-methylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 130327060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).