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

C43H38F4N2O5 — CID 87281140

IUPAC[(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC1CCCO1)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C43H38F4N2O5/c1-24-18-25(2)38(26(3)19-24)41(51)35-21-34-33-20-28(39(48-54-27(4)50)32-13-7-8-14-37(32)53-23-43(46,47)42(44)45)15-16-36(33)49(22-29-10-9-17-52-29)40(34)31-12-6-5-11-30(31)35/h5-8,11-16,18-21,29,42H,9-10,17,22-23H2,1-4H3/b48-39+
InChIKeyXROHVPJMAOLIGW-ZOJZNMBWSA-N
MW738.78 g/mol
LogP9.88
Rot. Bonds11

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

[(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 87281140) has the molecular formula C43H38F4N2O5 and a molecular weight of 738.78 g/mol. Its IUPAC name is [(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID87281140
Molecular FormulaC43H38F4N2O5
Molecular Weight738.78 g/mol
Exact Mass738.27
IUPAC Name[(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC1CCCO1)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C43H38F4N2O5/c1-24-18-25(2)38(26(3)19-24)41(51)35-21-34-33-20-28(39(48-54-27(4)50)32-13-7-8-14-37(32)53-23-43(46,47)42(44)45)15-16-36(33)49(22-29-10-9-17-52-29)40(34)31-12-6-5-11-30(31)35/h5-8,11-16,18-21,29,42H,9-10,17,22-23H2,1-4H3/b48-39+
InChIKeyXROHVPJMAOLIGW-ZOJZNMBWSA-N
XLogP9.88
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.78
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 87281140) is [(E)-[[11-(oxolan-2-ylmethyl)-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 [(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CC(=O)O/N=C(\c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC1CCCO1)c1ccccc1OCC(F)(F)C(F)F.
What is the InChIKey of [(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is XROHVPJMAOLIGW-ZOJZNMBWSA-N. The full InChI is InChI=1S/C43H38F4N2O5/c1-24-18-25(2)38(26(3)19-24)41(51)35-21-34-33-20-28(39(48-54-27(4)50)32-13-7-8-14-37(32)53-23-43(46,47)42(44)45)15-16-36(33)49(22-29-10-9-17-52-29)40(34)31-12-6-5-11-30(31)35/h5-8,11-16,18-21,29,42H,9-10,17,22-23H2,1-4H3/b48-39+.
What are the key properties of [(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[[11-(oxolan-2-ylmethyl)-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 738.78 g/mol, XLogP of 9.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[11-(oxolan-2-ylmethyl)-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 87281140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).