ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate

C21H24N2O5 — CID 18835126

IUPACethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N\O)CC(C)(C)C3)cc1
InChIInChI=1S/C21H24N2O5/c1-5-27-20(25)13-6-8-14(9-7-13)22-19(24)18-12(2)17-15(23-26)10-21(3,4)11-16(17)28-18/h6-9,26H,5,10-11H2,1-4H3,(H,22,24)/b23-15-
InChIKeyXXIWHYHVFSMEOW-HAHDFKILSA-N
MW384.43 g/mol
LogP4.17
Rot. Bonds4

About ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate

ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 18835126) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID18835126
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N\O)CC(C)(C)C3)cc1
InChIInChI=1S/C21H24N2O5/c1-5-27-20(25)13-6-8-14(9-7-13)22-19(24)18-12(2)17-15(23-26)10-21(3,4)11-16(17)28-18/h6-9,26H,5,10-11H2,1-4H3,(H,22,24)/b23-15-
InChIKeyXXIWHYHVFSMEOW-HAHDFKILSA-N
XLogP4.17
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6222119
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835310
(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6227558
(4Z)-N-butan-2-yl-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835062
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835754
4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 4901482
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
CID 936952
ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156809
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate (CID 18835126) is ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N\O)CC(C)(C)C3)cc1.
What is the InChIKey of ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is XXIWHYHVFSMEOW-HAHDFKILSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-5-27-20(25)13-6-8-14(9-7-13)22-19(24)18-12(2)17-15(23-26)10-21(3,4)11-16(17)28-18/h6-9,26H,5,10-11H2,1-4H3,(H,22,24)/b23-15-.
What are the key properties of ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate?
ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 18835126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).