propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate

C16H16ClN3O4 — CID 5427186

IUPACpropan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)cc1-c1ccc(/C=N\NC(N)=O)o1
InChIInChI=1S/C16H16ClN3O4/c1-9(2)23-15(21)12-5-3-10(17)7-13(12)14-6-4-11(24-14)8-19-20-16(18)22/h3-9H,1-2H3,(H3,18,20,22)/b19-8-
InChIKeyDBLJGQPCGAXLAB-UWVJOHFNSA-N
MW349.77 g/mol
LogP3.17
Rot. Bonds5

About propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate

propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate (PubChem CID 5427186) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
PubChem CID5427186
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Namepropan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)cc1-c1ccc(/C=N\NC(N)=O)o1
InChIInChI=1S/C16H16ClN3O4/c1-9(2)23-15(21)12-5-3-10(17)7-13(12)14-6-4-11(24-14)8-19-20-16(18)22/h3-9H,1-2H3,(H3,18,20,22)/b19-8-
InChIKeyDBLJGQPCGAXLAB-UWVJOHFNSA-N
XLogP3.17
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.17
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'}

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Related Compounds

methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 5427183
methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6051742
propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126170880
[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]urea
CID 5412189
2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 97312608
[(E)-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]methylideneamino]urea
CID 14174868
propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate
CID 50885105
ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4045714
ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6086441
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]urea
CID 30105868

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The IUPAC name of propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate (CID 5427186) is propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate.
What is the SMILES notation for propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The canonical SMILES for propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate is CC(C)OC(=O)c1ccc(Cl)cc1-c1ccc(/C=N\NC(N)=O)o1.
What is the InChIKey of propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The InChIKey is DBLJGQPCGAXLAB-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-9(2)23-15(21)12-5-3-10(17)7-13(12)14-6-4-11(24-14)8-19-20-16(18)22/h3-9H,1-2H3,(H3,18,20,22)/b19-8-.
What are the key properties of propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate?
propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate has a molecular weight of 349.77 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate is sourced from PubChem (CID 5427186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).