(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate

C25H17BrCl2N2O3 — CID 50886478

IUPAC(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
SMILESO=C(OCc1ccccc1Cl)c1cc(-c2ccc(C=NNc3ccc(Br)cc3)o2)ccc1Cl
InChIInChI=1S/C25H17BrCl2N2O3/c26-18-6-8-19(9-7-18)30-29-14-20-10-12-24(33-20)16-5-11-23(28)21(13-16)25(31)32-15-17-3-1-2-4-22(17)27/h1-14,30H,15H2
InChIKeyPGRGMCTXVZRTCF-UHFFFAOYSA-N
MW544.23 g/mol
LogP7.82
Rot. Bonds7

About (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate

(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 50886478) has the molecular formula C25H17BrCl2N2O3 and a molecular weight of 544.23 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
PubChem CID50886478
Molecular FormulaC25H17BrCl2N2O3
Molecular Weight544.23 g/mol
Exact Mass541.98
IUPAC Name(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
SMILESO=C(OCc1ccccc1Cl)c1cc(-c2ccc(C=NNc3ccc(Br)cc3)o2)ccc1Cl
InChIInChI=1S/C25H17BrCl2N2O3/c26-18-6-8-19(9-7-18)30-29-14-20-10-12-24(33-20)16-5-11-23(28)21(13-16)25(31)32-15-17-3-1-2-4-22(17)27/h1-14,30H,15H2
InChIKeyPGRGMCTXVZRTCF-UHFFFAOYSA-N
XLogP7.82
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.23
LogP ≤ 57.82
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

ethyl 2-chloro-5-[5-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126265441
(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
CID 50886202
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 21370945
(2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 1290493
2-(4-bromoanilino)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126355492
5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
CID 58586325
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(2,4-dichlorophenyl)methoxy]benzamide
CID 19657477
4-bromo-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]aniline
CID 50886171
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126351374
ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 92658239
4-[5-[(E)-[[2-[(2-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 19657386

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate (CID 50886478) is (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate is O=C(OCc1ccccc1Cl)c1cc(-c2ccc(C=NNc3ccc(Br)cc3)o2)ccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is PGRGMCTXVZRTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O3/c26-18-6-8-19(9-7-18)30-29-14-20-10-12-24(33-20)16-5-11-23(28)21(13-16)25(31)32-15-17-3-1-2-4-22(17)27/h1-14,30H,15H2.
What are the key properties of (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate?
(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 544.23 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 50886478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).