(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C30H27N3O5 — CID 19157250

IUPAC(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(C)c21
InChIInChI=1S/C30H27N3O5/c1-19-27-24(32-33-29(34)23-11-6-7-13-25(23)36-2)12-8-14-26(27)38-28(19)30(35)31-20-15-17-22(18-16-20)37-21-9-4-3-5-10-21/h3-7,9-11,13,15-18H,8,12,14H2,1-2H3,(H,31,35)(H,33,34)/b32-24+
InChIKeyOPBVOUCMSHNXQW-FEZSWGLMSA-N
MW509.56 g/mol
LogP6.11
Rot. Bonds7

About (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157250) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19157250
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(C)c21
InChIInChI=1S/C30H27N3O5/c1-19-27-24(32-33-29(34)23-11-6-7-13-25(23)36-2)12-8-14-26(27)38-28(19)30(35)31-20-15-17-22(18-16-20)37-21-9-4-3-5-10-21/h3-7,9-11,13,15-18H,8,12,14H2,1-2H3,(H,31,35)(H,33,34)/b32-24+
InChIKeyOPBVOUCMSHNXQW-FEZSWGLMSA-N
XLogP6.11
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.11
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'}

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Related Compounds

(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161950
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155906
N-[(E)-[3-methyl-2-[(4-phenoxyphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158594
2-methoxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157358
(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-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157376
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157300
(4E)-N-(4-chloro-2-methylphenyl)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157282
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4E)-3-methyl-N-(4-methylphenyl)-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157835
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162957

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157250) is (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccccc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(C)c21.
What is the InChIKey of (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OPBVOUCMSHNXQW-FEZSWGLMSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-19-27-24(32-33-29(34)23-11-6-7-13-25(23)36-2)12-8-14-26(27)38-28(19)30(35)31-20-15-17-22(18-16-20)37-21-9-4-3-5-10-21/h3-7,9-11,13,15-18H,8,12,14H2,1-2H3,(H,31,35)(H,33,34)/b32-24+.
What are the key properties of (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).