3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid

C19H12BrClN2O4 — CID 4078122

IUPAC3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(C=NNC(=O)c3cccc(Br)c3)o2)c1
InChIInChI=1S/C19H12BrClN2O4/c20-13-3-1-2-11(8-13)18(24)23-22-10-14-5-7-17(27-14)15-9-12(19(25)26)4-6-16(15)21/h1-10H,(H,23,24)(H,25,26)
InChIKeyIMKMWNJLXZWAAV-UHFFFAOYSA-N
MW447.67 g/mol
LogP4.82
Rot. Bonds5

About 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid

3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid (PubChem CID 4078122) has the molecular formula C19H12BrClN2O4 and a molecular weight of 447.67 g/mol. Its IUPAC name is 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
PubChem CID4078122
Molecular FormulaC19H12BrClN2O4
Molecular Weight447.67 g/mol
Exact Mass445.97
IUPAC Name3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(C=NNC(=O)c3cccc(Br)c3)o2)c1
InChIInChI=1S/C19H12BrClN2O4/c20-13-3-1-2-11(8-13)18(24)23-22-10-14-5-7-17(27-14)15-9-12(19(25)26)4-6-16(15)21/h1-10H,(H,23,24)(H,25,26)
InChIKeyIMKMWNJLXZWAAV-UHFFFAOYSA-N
XLogP4.82
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71834892
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3487088
4-bromo-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 2246358
5-bromo-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 21370754
5-bromo-N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide
CID 51042923
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218347
methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126002913
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 616953
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxybenzamide
CID 5409337
3-bromo-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 1103001

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?
The IUPAC name of 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid (CID 4078122) is 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(C=NNC(=O)c3cccc(Br)c3)o2)c1.
What is the InChIKey of 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?
The InChIKey is IMKMWNJLXZWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O4/c20-13-3-1-2-11(8-13)18(24)23-22-10-14-5-7-17(27-14)15-9-12(19(25)26)4-6-16(15)21/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?
3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid has a molecular weight of 447.67 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 4078122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).