[(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate

C31H17F5N2O5 — CID 58490030

IUPAC[(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F)O3
InChIInChI=1S/C31H17F5N2O5/c1-3-38-18-10-8-14(27(39)15-7-5-4-6-13(15)2)12-17(18)20-19(38)11-9-16-28(40)30(42-29(16)20)37-43-31(41)21-22(32)24(34)26(36)25(35)23(21)33/h4-12H,3H2,1-2H3/b37-30-
InChIKeySTRGJWVMNKAGSE-ONQIKCEGSA-N
MW592.48 g/mol
LogP6.79
Rot. Bonds5

About [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate

[(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 58490030) has the molecular formula C31H17F5N2O5 and a molecular weight of 592.48 g/mol. Its IUPAC name is [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID58490030
Molecular FormulaC31H17F5N2O5
Molecular Weight592.48 g/mol
Exact Mass592.11
IUPAC Name[(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F)O3
InChIInChI=1S/C31H17F5N2O5/c1-3-38-18-10-8-14(27(39)15-7-5-4-6-13(15)2)12-17(18)20-19(38)11-9-16-28(40)30(42-29(16)20)37-43-31(41)21-22(32)24(34)26(36)25(35)23(21)33/h4-12H,3H2,1-2H3/b37-30-
InChIKeySTRGJWVMNKAGSE-ONQIKCEGSA-N
XLogP6.79
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.48
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate (CID 58490030) is [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F)O3.
What is the InChIKey of [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is STRGJWVMNKAGSE-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H17F5N2O5/c1-3-38-18-10-8-14(27(39)15-7-5-4-6-13(15)2)12-17(18)20-19(38)11-9-16-28(40)30(42-29(16)20)37-43-31(41)21-22(32)24(34)26(36)25(35)23(21)33/h4-12H,3H2,1-2H3/b37-30-.
What are the key properties of [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
[(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 592.48 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[6-ethyl-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 58490030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).