2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H17ClN2O5 — CID 17246224

IUPAC2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1
InChIInChI=1S/C21H17ClN2O5/c1-2-28-15-6-3-13(4-7-15)20(25)24-23-12-16-8-10-19(29-16)14-5-9-18(22)17(11-14)21(26)27/h3-12H,2H2,1H3,(H,24,25)(H,26,27)/b23-12+
InChIKeyLQUWABZKAKKYOC-FSJBWODESA-N
MW412.83 g/mol
LogP4.46
Rot. Bonds7

About 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 17246224) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID17246224
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1
InChIInChI=1S/C21H17ClN2O5/c1-2-28-15-6-3-13(4-7-15)20(25)24-23-12-16-8-10-19(29-16)14-5-9-18(22)17(11-14)21(26)27/h3-12H,2H2,1H3,(H,24,25)(H,26,27)/b23-12+
InChIKeyLQUWABZKAKKYOC-FSJBWODESA-N
XLogP4.46
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.46
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'}

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Related Compounds

2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
4-ethoxy-N-[(Z)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide
CID 9215163
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-ethoxybenzamide
CID 9215198
4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4060449
4-ethoxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6288022
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 21370945
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061806
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
CID 133169510
4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3487088
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6872153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 17246224) is 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is CCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1.
What is the InChIKey of 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is LQUWABZKAKKYOC-FSJBWODESA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-2-28-15-6-3-13(4-7-15)20(25)24-23-12-16-8-10-19(29-16)14-5-9-18(22)17(11-14)21(26)27/h3-12H,2H2,1H3,(H,24,25)(H,26,27)/b23-12+.
What are the key properties of 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 412.83 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17246224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).