[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate

C34H31F3N2O6 — CID 172944536

IUPAC[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate
SMILESCOC(=O)CC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc2c(c1)c1cc(C(=O)C3CCCCC3)ccc1n2CC(F)(F)F
InChIInChI=1S/C34H31F3N2O6/c1-44-30(40)17-14-27(38-45-33(43)22-10-6-3-7-11-22)32(42)24-13-16-29-26(19-24)25-18-23(31(41)21-8-4-2-5-9-21)12-15-28(25)39(29)20-34(35,36)37/h3,6-7,10-13,15-16,18-19,21H,2,4-5,8-9,14,17,20H2,1H3/b38-27-
InChIKeyYCWQBUXJYBHLCW-SPKJYZRXSA-N
MW620.62 g/mol
LogP7.47
Rot. Bonds10

About [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate

[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate (PubChem CID 172944536) has the molecular formula C34H31F3N2O6 and a molecular weight of 620.62 g/mol. Its IUPAC name is [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate
PubChem CID172944536
Molecular FormulaC34H31F3N2O6
Molecular Weight620.62 g/mol
Exact Mass620.21
IUPAC Name[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate
SMILESCOC(=O)CC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc2c(c1)c1cc(C(=O)C3CCCCC3)ccc1n2CC(F)(F)F
InChIInChI=1S/C34H31F3N2O6/c1-44-30(40)17-14-27(38-45-33(43)22-10-6-3-7-11-22)32(42)24-13-16-29-26(19-24)25-18-23(31(41)21-8-4-2-5-9-21)12-15-28(25)39(29)20-34(35,36)37/h3,6-7,10-13,15-16,18-19,21H,2,4-5,8-9,14,17,20H2,1H3/b38-27-
InChIKeyYCWQBUXJYBHLCW-SPKJYZRXSA-N
XLogP7.47
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.62
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate (CID 172944536) is [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate is COC(=O)CC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc2c(c1)c1cc(C(=O)C3CCCCC3)ccc1n2CC(F)(F)F.
What is the InChIKey of [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate?
The InChIKey is YCWQBUXJYBHLCW-SPKJYZRXSA-N. The full InChI is InChI=1S/C34H31F3N2O6/c1-44-30(40)17-14-27(38-45-33(43)22-10-6-3-7-11-22)32(42)24-13-16-29-26(19-24)25-18-23(31(41)21-8-4-2-5-9-21)12-15-28(25)39(29)20-34(35,36)37/h3,6-7,10-13,15-16,18-19,21H,2,4-5,8-9,14,17,20H2,1H3/b38-27-.
What are the key properties of [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate?
[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate has a molecular weight of 620.62 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate is sourced from PubChem (CID 172944536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).