ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C23H26N2O4 — CID 98828365

IUPACethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)[C@@H]3[C@@H]4CCCC[C@@]34C)o2)cc1
InChIInChI=1S/C23H26N2O4/c1-3-28-22(27)16-9-7-15(8-10-16)19-12-11-17(29-19)14-24-25-21(26)20-18-6-4-5-13-23(18,20)2/h7-12,14,18,20H,3-6,13H2,1-2H3,(H,25,26)/b24-14-/t18-,20-,23+/m0/s1
InChIKeyURKVDFDKNZMMSQ-MTGJTMORSA-N
MW394.47 g/mol
LogP4.40
Rot. Bonds6

About ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 98828365) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID98828365
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)[C@@H]3[C@@H]4CCCC[C@@]34C)o2)cc1
InChIInChI=1S/C23H26N2O4/c1-3-28-22(27)16-9-7-15(8-10-16)19-12-11-17(29-19)14-24-25-21(26)20-18-6-4-5-13-23(18,20)2/h7-12,14,18,20H,3-6,13H2,1-2H3,(H,25,26)/b24-14-/t18-,20-,23+/m0/s1
InChIKeyURKVDFDKNZMMSQ-MTGJTMORSA-N
XLogP4.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1S,6S,7S)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11900838
(1S,6S,7R)-1-methyl-N-[(5-methylfuran-2-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124865604
2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 98161444
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
(1R,6S,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98070074
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 8867795
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 133269048
(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98104223

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 98828365) is ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)[C@@H]3[C@@H]4CCCC[C@@]34C)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is URKVDFDKNZMMSQ-MTGJTMORSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-28-22(27)16-9-7-15(8-10-16)19-12-11-17(29-19)14-24-25-21(26)20-18-6-4-5-13-23(18,20)2/h7-12,14,18,20H,3-6,13H2,1-2H3,(H,25,26)/b24-14-/t18-,20-,23+/m0/s1.
What are the key properties of ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 394.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 98828365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).