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

C21H17ClN2O4 — CID 6876376

IUPACmethyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Cc3ccccc3)o2)c1
InChIInChI=1S/C21H17ClN2O4/c1-27-21(26)15-7-9-18(22)17(12-15)19-10-8-16(28-19)13-23-24-20(25)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,24,25)/b23-13+
InChIKeyFBLDSNHDQUTALM-YDZHTSKRSA-N
MW396.83 g/mol
LogP4.08
Rot. Bonds6

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

methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 6876376) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID6876376
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Namemethyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Cc3ccccc3)o2)c1
InChIInChI=1S/C21H17ClN2O4/c1-27-21(26)15-7-9-18(22)17(12-15)19-10-8-16(28-19)13-23-24-20(25)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,24,25)/b23-13+
InChIKeyFBLDSNHDQUTALM-YDZHTSKRSA-N
XLogP4.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.08
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

methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6876381
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 947493
methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126002913
methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 124551019
methyl 4-chloro-3-[5-[(Z)-[[2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 26368110
N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 6321807
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3487088
methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126254581
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 172958492

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 6876376) is methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Cc3ccccc3)o2)c1.
What is the InChIKey of methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is FBLDSNHDQUTALM-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-27-21(26)15-7-9-18(22)17(12-15)19-10-8-16(28-19)13-23-24-20(25)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,24,25)/b23-13+.
What are the key properties of methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6876376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).