[(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate

C31H21FN2O5 — CID 58489977

IUPAC[(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)O/C(=N\OC(=O)c1ccc(F)cc1)C3=O
InChIInChI=1S/C31H21FN2O5/c1-3-34-25-13-10-19(28(35)21-7-5-4-6-17(21)2)14-22(25)23-15-24-27(16-26(23)34)38-30(29(24)36)33-39-31(37)18-8-11-20(32)12-9-18/h4-16H,3H2,1-2H3/b33-30-
InChIKeyBQQDCPUMUXZNDT-MEIHLTSWSA-N
MW520.52 g/mol
LogP6.24
Rot. Bonds5

About [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate

[(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate (PubChem CID 58489977) has the molecular formula C31H21FN2O5 and a molecular weight of 520.52 g/mol. Its IUPAC name is [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate
PubChem CID58489977
Molecular FormulaC31H21FN2O5
Molecular Weight520.52 g/mol
Exact Mass520.14
IUPAC Name[(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)O/C(=N\OC(=O)c1ccc(F)cc1)C3=O
InChIInChI=1S/C31H21FN2O5/c1-3-34-25-13-10-19(28(35)21-7-5-4-6-17(21)2)14-22(25)23-15-24-27(16-26(23)34)38-30(29(24)36)33-39-31(37)18-8-11-20(32)12-9-18/h4-16H,3H2,1-2H3/b33-30-
InChIKeyBQQDCPUMUXZNDT-MEIHLTSWSA-N
XLogP6.24
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 56.24
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate?
The IUPAC name of [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate (CID 58489977) is [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate.
What is the SMILES notation for [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate?
The canonical SMILES for [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)O/C(=N\OC(=O)c1ccc(F)cc1)C3=O.
What is the InChIKey of [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate?
The InChIKey is BQQDCPUMUXZNDT-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H21FN2O5/c1-3-34-25-13-10-19(28(35)21-7-5-4-6-17(21)2)14-22(25)23-15-24-27(16-26(23)34)38-30(29(24)36)33-39-31(37)18-8-11-20(32)12-9-18/h4-16H,3H2,1-2H3/b33-30-.
What are the key properties of [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate?
[(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate has a molecular weight of 520.52 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[9-ethyl-6-(2-methylbenzoyl)-3-oxofuro[2,3-b]carbazol-2-ylidene]amino] 4-fluorobenzoate is sourced from PubChem (CID 58489977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).