(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide

C25H25ClN4O3 — CID 18835326

IUPAC(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C25H25ClN4O3/c1-15-21-19(28-27-18-10-5-4-6-11-18)13-25(2,3)14-20(21)33-22(15)24(32)30-29-23(31)16-8-7-9-17(26)12-16/h4-12,27H,13-14H2,1-3H3,(H,29,31)(H,30,32)/b28-19-
InChIKeyDLFAXOFSNUAJTK-USHMODERSA-N
MW464.95 g/mol
LogP5.10
Rot. Bonds4

About (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide

(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide (PubChem CID 18835326) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide
PubChem CID18835326
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C25H25ClN4O3/c1-15-21-19(28-27-18-10-5-4-6-11-18)13-25(2,3)14-20(21)33-22(15)24(32)30-29-23(31)16-8-7-9-17(26)12-16/h4-12,27H,13-14H2,1-3H3,(H,29,31)(H,30,32)/b28-19-
InChIKeyDLFAXOFSNUAJTK-USHMODERSA-N
XLogP5.10
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835310
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
(4Z)-N-(2,4-dimethylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835221
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
[(Z)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245
(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835226
(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835280
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18832045
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513
(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835343

Frequently Asked Questions

What is the IUPAC name of (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The IUPAC name of (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide (CID 18835326) is (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The canonical SMILES for (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2.
What is the InChIKey of (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The InChIKey is DLFAXOFSNUAJTK-USHMODERSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-15-21-19(28-27-18-10-5-4-6-11-18)13-25(2,3)14-20(21)33-22(15)24(32)30-29-23(31)16-8-7-9-17(26)12-16/h4-12,27H,13-14H2,1-3H3,(H,29,31)(H,30,32)/b28-19-.
What are the key properties of (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide?
(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide has a molecular weight of 464.95 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 18835326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).