methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate

C20H16ClN3O4 — CID 6876381

IUPACmethyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Nc3ccccc3)o2)c1
InChIInChI=1S/C20H16ClN3O4/c1-27-19(25)13-7-9-17(21)16(11-13)18-10-8-15(28-18)12-22-24-20(26)23-14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,26)/b22-12+
InChIKeyYKNROLWQUNUUDW-WSDLNYQXSA-N
MW397.82 g/mol
LogP4.54
Rot. Bonds5

About methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate

methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate (PubChem CID 6876381) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
PubChem CID6876381
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Namemethyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Nc3ccccc3)o2)c1
InChIInChI=1S/C20H16ClN3O4/c1-27-19(25)13-7-9-17(21)16(11-13)18-10-8-15(28-18)12-22-24-20(26)23-14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,26)/b22-12+
InChIKeyYKNROLWQUNUUDW-WSDLNYQXSA-N
XLogP4.54
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.54
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

4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 172958492
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126002913
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylurea
CID 1379769
1-[[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-3-phenylurea
CID 958480
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270
4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3487088
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 126069847
methyl N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 740775
4-chloro-3-[5-[[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71834892

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate (CID 6876381) is methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate is COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Nc3ccccc3)o2)c1.
What is the InChIKey of methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is YKNROLWQUNUUDW-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-27-19(25)13-7-9-17(21)16(11-13)18-10-8-15(28-18)12-22-24-20(26)23-14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,26)/b22-12+.
What are the key properties of methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 397.82 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6876381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).