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

C52H58F4N2O5 — CID 88586929

IUPAC[(Z)-[[11-(2-dodecoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCCCCCCCCCOCCn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C52H58F4N2O5/c1-6-7-8-9-10-11-12-13-14-19-27-61-28-26-58-45-25-24-38(48(57-63-37(5)59)41-22-17-18-23-46(41)62-33-52(55,56)51(53)54)31-42(45)43-32-44(39-20-15-16-21-40(39)49(43)58)50(60)47-35(3)29-34(2)30-36(47)4/h15-18,20-25,29-32,51H,6-14,19,26-28,33H2,1-5H3/b57-48-
InChIKeyNBMGLIYYAYVDTB-RXDNDDQVSA-N
MW867.04 g/mol
LogP13.64
Rot. Bonds23

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

[(Z)-[[11-(2-dodecoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 88586929) has the molecular formula C52H58F4N2O5 and a molecular weight of 867.04 g/mol. Its IUPAC name is [(Z)-[[11-(2-dodecoxyethyl)-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-dodecoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID88586929
Molecular FormulaC52H58F4N2O5
Molecular Weight867.04 g/mol
Exact Mass866.43
IUPAC Name[(Z)-[[11-(2-dodecoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCCCCCCCCCOCCn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C52H58F4N2O5/c1-6-7-8-9-10-11-12-13-14-19-27-61-28-26-58-45-25-24-38(48(57-63-37(5)59)41-22-17-18-23-46(41)62-33-52(55,56)51(53)54)31-42(45)43-32-44(39-20-15-16-21-40(39)49(43)58)50(60)47-35(3)29-34(2)30-36(47)4/h15-18,20-25,29-32,51H,6-14,19,26-28,33H2,1-5H3/b57-48-
InChIKeyNBMGLIYYAYVDTB-RXDNDDQVSA-N
XLogP13.64
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.04
LogP ≤ 513.64
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-dodecoxyethyl)-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-dodecoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 88586929) is [(Z)-[[11-(2-dodecoxyethyl)-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-dodecoxyethyl)-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-dodecoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCCCCCCCCCCCOCCn1c2ccc(/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-dodecoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is NBMGLIYYAYVDTB-RXDNDDQVSA-N. The full InChI is InChI=1S/C52H58F4N2O5/c1-6-7-8-9-10-11-12-13-14-19-27-61-28-26-58-45-25-24-38(48(57-63-37(5)59)41-22-17-18-23-46(41)62-33-52(55,56)51(53)54)31-42(45)43-32-44(39-20-15-16-21-40(39)49(43)58)50(60)47-35(3)29-34(2)30-36(47)4/h15-18,20-25,29-32,51H,6-14,19,26-28,33H2,1-5H3/b57-48-.
What are the key properties of [(Z)-[[11-(2-dodecoxyethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(Z)-[[11-(2-dodecoxyethyl)-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 867.04 g/mol, XLogP of 13.64, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[11-(2-dodecoxyethyl)-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 88586929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).