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

C19H19ClN2O4 — CID 18832045

IUPACN'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H19ClN2O4/c1-10-15-13(23)8-19(2,3)9-14(15)26-16(10)18(25)22-21-17(24)11-4-6-12(20)7-5-11/h4-7H,8-9H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyNUDQQORTHPRZQE-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.47
Rot. Bonds2

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

N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide (PubChem CID 18832045) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
PubChem CID18832045
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC NameN'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H19ClN2O4/c1-10-15-13(23)8-19(2,3)9-14(15)26-16(10)18(25)22-21-17(24)11-4-6-12(20)7-5-11/h4-7H,8-9H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyNUDQQORTHPRZQE-UHFFFAOYSA-N
XLogP3.47
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide with MolForge

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Related Compounds

[(Z)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 86832430
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 41111734
(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835326
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 4870406
(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6227558
N-(2,4-dioxoimidazolidin-1-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 47047939

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide (CID 18832045) is N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The InChIKey is NUDQQORTHPRZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-10-15-13(23)8-19(2,3)9-14(15)26-16(10)18(25)22-21-17(24)11-4-6-12(20)7-5-11/h4-7H,8-9H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide?
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide has a molecular weight of 374.82 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 18832045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).