N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide

C21H24N2O5 — CID 86832430

IUPACN'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
SMILESCOc1ccccc1CC(=O)NNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C21H24N2O5/c1-12-18-14(24)10-21(2,3)11-16(18)28-19(12)20(26)23-22-17(25)9-13-7-5-6-8-15(13)27-4/h5-8H,9-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyZMMNUSKOUTUYDK-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.76
Rot. Bonds4

About N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide

N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide (PubChem CID 86832430) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
PubChem CID86832430
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
SMILESCOc1ccccc1CC(=O)NNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C21H24N2O5/c1-12-18-14(24)10-21(2,3)11-16(18)28-19(12)20(26)23-22-17(25)9-13-7-5-6-8-15(13)27-4/h5-8H,9-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyZMMNUSKOUTUYDK-UHFFFAOYSA-N
XLogP2.76
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-hydroxyimino-3,6,6-trimethyl-N'-(2-phenylacetyl)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835167
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18832045
3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 41111734
N-[2-(ethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 87000720
N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 2979618
N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 94452060
N'-[2-(2-methoxyphenyl)acetyl]pyridine-2-carbohydrazide
CID 27661730
N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 111115986
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
2-(2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846272
3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 56521144
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 46488124

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide (CID 86832430) is N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide is COc1ccccc1CC(=O)NNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2.
What is the InChIKey of N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide?
The InChIKey is ZMMNUSKOUTUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-12-18-14(24)10-21(2,3)11-16(18)28-19(12)20(26)23-22-17(25)9-13-7-5-6-8-15(13)27-4/h5-8H,9-11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide?
N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide has a molecular weight of 384.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 86832430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).