naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C27H22N2O5 — CID 19163147

IUPACnaphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc3ccccc3c2)oc2c1/C(=N/NC(=O)c1ccccc1O)CCC2
InChIInChI=1S/C27H22N2O5/c1-16-24-21(28-29-26(31)20-9-4-5-11-22(20)30)10-6-12-23(24)34-25(16)27(32)33-19-14-13-17-7-2-3-8-18(17)15-19/h2-5,7-9,11,13-15,30H,6,10,12H2,1H3,(H,29,31)/b28-21+
InChIKeyHVBUJCZYCBLUOO-SGWCAAJKSA-N
MW454.48 g/mol
LogP5.14
Rot. Bonds4

About naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19163147) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19163147
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Namenaphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc3ccccc3c2)oc2c1/C(=N/NC(=O)c1ccccc1O)CCC2
InChIInChI=1S/C27H22N2O5/c1-16-24-21(28-29-26(31)20-9-4-5-11-22(20)30)10-6-12-23(24)34-25(16)27(32)33-19-14-13-17-7-2-3-8-18(17)15-19/h2-5,7-9,11,13-15,30H,6,10,12H2,1H3,(H,29,31)/b28-21+
InChIKeyHVBUJCZYCBLUOO-SGWCAAJKSA-N
XLogP5.14
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163273
[4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163215
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163174
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162800
2-hydroxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19163233
N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
(4-ethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162930
(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156364
ethyl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157056
quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156864

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19163147) is naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc3ccccc3c2)oc2c1/C(=N/NC(=O)c1ccccc1O)CCC2.
What is the InChIKey of naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is HVBUJCZYCBLUOO-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-16-24-21(28-29-26(31)20-9-4-5-11-22(20)30)10-6-12-23(24)34-25(16)27(32)33-19-14-13-17-7-2-3-8-18(17)15-19/h2-5,7-9,11,13-15,30H,6,10,12H2,1H3,(H,29,31)/b28-21+.
What are the key properties of naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19163147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).