2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid

C21H14Br2ClNO3 — CID 126193203

IUPAC2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid
SMILESO=C(O)c1cc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)ccc1Cl
InChIInChI=1S/C21H14Br2ClNO3/c22-15-4-3-14(19(23)9-15)12-28-17-6-1-13(2-7-17)11-25-16-5-8-20(24)18(10-16)21(26)27/h1-11H,12H2,(H,26,27)/b25-11+
InChIKeyKDBKYVXEWIVKCP-OPEKNORGSA-N
MW523.61 g/mol
LogP6.89
Rot. Bonds6

About 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid

2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid (PubChem CID 126193203) has the molecular formula C21H14Br2ClNO3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid
PubChem CID126193203
Molecular FormulaC21H14Br2ClNO3
Molecular Weight523.61 g/mol
Exact Mass520.90
IUPAC Name2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid
SMILESO=C(O)c1cc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)ccc1Cl
InChIInChI=1S/C21H14Br2ClNO3/c22-15-4-3-14(19(23)9-15)12-28-17-6-1-13(2-7-17)11-25-16-5-8-20(24)18(10-16)21(26)27/h1-11H,12H2,(H,26,27)/b25-11+
InChIKeyKDBKYVXEWIVKCP-OPEKNORGSA-N
XLogP6.89
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-[4-[(2,4-dibromophenyl)methoxy]phenyl]methanimine
CID 126191305
1-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(4-iodophenyl)methanimine
CID 126191637
1-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenoxy)phenyl]methanimine
CID 126195588
5-[(4-bromo-2-fluorophenyl)methoxy]-2-chlorobenzoic acid
CID 106500714
1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea
CID 126192638
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 126191522
1-(4-chlorophenyl)-N-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanimine
CID 3137142
2-amino-5-[(4-bromo-2-chlorophenyl)methoxy]benzoic acid
CID 107077061
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]naphthalene-2-carboxamide
CID 126193121
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 126193582
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]phenol
CID 3419984

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid (CID 126193203) is 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid is O=C(O)c1cc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid?
The InChIKey is KDBKYVXEWIVKCP-OPEKNORGSA-N. The full InChI is InChI=1S/C21H14Br2ClNO3/c22-15-4-3-14(19(23)9-15)12-28-17-6-1-13(2-7-17)11-25-16-5-8-20(24)18(10-16)21(26)27/h1-11H,12H2,(H,26,27)/b25-11+.
What are the key properties of 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid?
2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid has a molecular weight of 523.61 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 126193203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).