phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate

C19H21N3O4 — CID 18835849

IUPACphenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C19H21N3O4/c1-11-15-13(21-22-18(20)24)9-19(2,3)10-14(15)26-16(11)17(23)25-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H3,20,22,24)/b21-13-
InChIKeyKMXVWPSSXGRYPY-BKUYFWCQSA-N
MW355.39 g/mol
LogP3.15
Rot. Bonds3

About phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate

phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate (PubChem CID 18835849) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namephenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
PubChem CID18835849
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namephenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C19H21N3O4/c1-11-15-13(21-22-18(20)24)9-19(2,3)10-14(15)26-16(11)17(23)25-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H3,20,22,24)/b21-13-
InChIKeyKMXVWPSSXGRYPY-BKUYFWCQSA-N
XLogP3.15
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835852
(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835226
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
[(Z)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835820
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835754
(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835679
(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
CID 18833585
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835701
(4Z)-N-butan-2-yl-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835697

Frequently Asked Questions

What is the IUPAC name of phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate (CID 18835849) is phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccccc2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2.
What is the InChIKey of phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is KMXVWPSSXGRYPY-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-11-15-13(21-22-18(20)24)9-19(2,3)10-14(15)26-16(11)17(23)25-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H3,20,22,24)/b21-13-.
What are the key properties of phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18835849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).