[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone

C22H27N3O3 — CID 6228930

IUPAC[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1/C(=N\O)CC(C)(C)C2
InChIInChI=1S/C22H27N3O3/c1-15-19-17(23-27)13-22(2,3)14-18(19)28-20(15)21(26)25-11-9-24(10-12-25)16-7-5-4-6-8-16/h4-8,27H,9-14H2,1-3H3/b23-17-
InChIKeyDSMVRSAPHCWFSZ-QJOMJCCJSA-N
MW381.48 g/mol
LogP3.70
Rot. Bonds2

About [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone

[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 6228930) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID6228930
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1/C(=N\O)CC(C)(C)C2
InChIInChI=1S/C22H27N3O3/c1-15-19-17(23-27)13-22(2,3)14-18(19)28-20(15)21(26)25-11-9-24(10-12-25)16-7-5-4-6-8-16/h4-8,27H,9-14H2,1-3H3/b23-17-
InChIKeyDSMVRSAPHCWFSZ-QJOMJCCJSA-N
XLogP3.70
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 4870406
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
(4Z)-4-hydroxyimino-3,6,6-trimethyl-N'-(2-phenylacetyl)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835167
3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 56521144
3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 87000693
(4Z)-N-(2-chlorophenyl)-4-hydroxyimino-N,3,6,6-tetramethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835188
3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 55771774
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 86954412
(4Z)-N-butan-2-yl-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835062
2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157257
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835701

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 6228930) is [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1/C(=N\O)CC(C)(C)C2.
What is the InChIKey of [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is DSMVRSAPHCWFSZ-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-19-17(23-27)13-22(2,3)14-18(19)28-20(15)21(26)25-11-9-24(10-12-25)16-7-5-4-6-8-16/h4-8,27H,9-14H2,1-3H3/b23-17-.
What are the key properties of [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 6228930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).