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

C47H48F4N2O4 — CID 87281126

IUPAC[(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)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)cc(C)c3C)c3ccccc3c21
InChIInChI=1S/C47H48F4N2O4/c1-8-10-15-32(9-2)25-53-40-21-20-33(43(52-57-31(7)54)36-18-13-14-19-41(36)56-26-47(50,51)46(48)49)23-37(40)38-24-39(34-16-11-12-17-35(34)44(38)53)45(55)42-29(5)27(3)22-28(4)30(42)6/h11-14,16-24,32,46H,8-10,15,25-26H2,1-7H3/b52-43-
InChIKeyRPVHUEUJHZOKDJ-QYQOIUEJSA-N
MW780.90 g/mol
LogP12.22
Rot. Bonds15

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

[(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 87281126) has the molecular formula C47H48F4N2O4 and a molecular weight of 780.90 g/mol. Its IUPAC name is [(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID87281126
Molecular FormulaC47H48F4N2O4
Molecular Weight780.90 g/mol
Exact Mass780.36
IUPAC Name[(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)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)cc(C)c3C)c3ccccc3c21
InChIInChI=1S/C47H48F4N2O4/c1-8-10-15-32(9-2)25-53-40-21-20-33(43(52-57-31(7)54)36-18-13-14-19-41(36)56-26-47(50,51)46(48)49)23-37(40)38-24-39(34-16-11-12-17-35(34)44(38)53)45(55)42-29(5)27(3)22-28(4)30(42)6/h11-14,16-24,32,46H,8-10,15,25-26H2,1-7H3/b52-43-
InChIKeyRPVHUEUJHZOKDJ-QYQOIUEJSA-N
XLogP12.22
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 512.22
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-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 87281126) is [(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)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-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)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)cc(C)c3C)c3ccccc3c21.
What is the InChIKey of [(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is RPVHUEUJHZOKDJ-QYQOIUEJSA-N. The full InChI is InChI=1S/C47H48F4N2O4/c1-8-10-15-32(9-2)25-53-40-21-20-33(43(52-57-31(7)54)36-18-13-14-19-41(36)56-26-47(50,51)46(48)49)23-37(40)38-24-39(34-16-11-12-17-35(34)44(38)53)45(55)42-29(5)27(3)22-28(4)30(42)6/h11-14,16-24,32,46H,8-10,15,25-26H2,1-7H3/b52-43-.
What are the key properties of [(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 780.90 g/mol, XLogP of 12.22, 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-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 87281126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).