ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

C27H27N3O6 — CID 19157376

IUPACethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1OC)CCC2
InChIInChI=1S/C27H27N3O6/c1-4-35-27(33)17-10-5-7-12-19(17)28-26(32)24-16(2)23-20(13-9-15-22(23)36-24)29-30-25(31)18-11-6-8-14-21(18)34-3/h5-8,10-12,14H,4,9,13,15H2,1-3H3,(H,28,32)(H,30,31)/b29-20+
InChIKeyPEQKFRHDUCVDSX-ZTKZIYFRSA-N
MW489.53 g/mol
LogP4.50
Rot. Bonds7

About ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 19157376) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID19157376
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Nameethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1OC)CCC2
InChIInChI=1S/C27H27N3O6/c1-4-35-27(33)17-10-5-7-12-19(17)28-26(32)24-16(2)23-20(13-9-15-22(23)36-24)29-30-25(31)18-11-6-8-14-21(18)34-3/h5-8,10-12,14H,4,9,13,15H2,1-3H3,(H,28,32)(H,30,31)/b29-20+
InChIKeyPEQKFRHDUCVDSX-ZTKZIYFRSA-N
XLogP4.50
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156368
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158720
ethyl 2-[[(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157544
(4E)-N-(4-chloro-2-methylphenyl)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157282
(4E)-N-(2-methoxyphenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155310
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157384
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157250
2-methoxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157358
methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159998
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157300
methyl 2-[[(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158824
ethyl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (CID 19157376) is ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1OC)CCC2.
What is the InChIKey of ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is PEQKFRHDUCVDSX-ZTKZIYFRSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-4-35-27(33)17-10-5-7-12-19(17)28-26(32)24-16(2)23-20(13-9-15-22(23)36-24)29-30-25(31)18-11-6-8-14-21(18)34-3/h5-8,10-12,14H,4,9,13,15H2,1-3H3,(H,28,32)(H,30,31)/b29-20+.
What are the key properties of ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 489.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 19157376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).