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

C20H23N3O4 — CID 18835852

IUPAC(4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2oc3c(c2C)/C(=N\NC(N)=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H23N3O4/c1-11-5-7-13(8-6-11)26-18(24)17-12(2)16-14(22-23-19(21)25)9-20(3,4)10-15(16)27-17/h5-8H,9-10H2,1-4H3,(H3,21,23,25)/b22-14-
InChIKeyZCCRGUBKYVYHNJ-HMAPJEAMSA-N
MW369.42 g/mol
LogP3.46
Rot. Bonds3

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

(4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate (PubChem CID 18835852) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
PubChem CID18835852
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2oc3c(c2C)/C(=N\NC(N)=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H23N3O4/c1-11-5-7-13(8-6-11)26-18(24)17-12(2)16-14(22-23-19(21)25)9-20(3,4)10-15(16)27-17/h5-8H,9-10H2,1-4H3,(H3,21,23,25)/b22-14-
InChIKeyZCCRGUBKYVYHNJ-HMAPJEAMSA-N
XLogP3.46
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.46
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'}

Analyze (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835849
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835226
(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
(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-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835754
[(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
(4Z)-4-(carbamoylhydrazinylidene)-N-(1-methoxypropan-2-yl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835695
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835679

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate (CID 18835852) is (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate is Cc1ccc(OC(=O)c2oc3c(c2C)/C(=N\NC(N)=O)CC(C)(C)C3)cc1.
What is the InChIKey of (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is ZCCRGUBKYVYHNJ-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-11-5-7-13(8-6-11)26-18(24)17-12(2)16-14(22-23-19(21)25)9-20(3,4)10-15(16)27-17/h5-8H,9-10H2,1-4H3,(H3,21,23,25)/b22-14-.
What are the key properties of (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
(4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18835852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).