5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid

C21H18BrClN2O4 — CID 17058484

IUPAC5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1cccnc1
InChIInChI=1S/C21H18BrClN2O4/c1-28-19-8-14(11-25-15-4-5-18(23)16(9-15)21(26)27)7-17(22)20(19)29-12-13-3-2-6-24-10-13/h2-10,25H,11-12H2,1H3,(H,26,27)
InChIKeyVXLIQLVPCWFQHB-UHFFFAOYSA-N
MW477.74 g/mol
LogP5.40
Rot. Bonds8

About 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid

5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 17058484) has the molecular formula C21H18BrClN2O4 and a molecular weight of 477.74 g/mol. Its IUPAC name is 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid
PubChem CID17058484
Molecular FormulaC21H18BrClN2O4
Molecular Weight477.74 g/mol
Exact Mass476.01
IUPAC Name5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1cccnc1
InChIInChI=1S/C21H18BrClN2O4/c1-28-19-8-14(11-25-15-4-5-18(23)16(9-15)21(26)27)7-17(22)20(19)29-12-13-3-2-6-24-10-13/h2-10,25H,11-12H2,1H3,(H,26,27)
InChIKeyVXLIQLVPCWFQHB-UHFFFAOYSA-N
XLogP5.40
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.74
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid with MolForge

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Related Compounds

2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid
CID 17058523
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059408
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059409
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4724528
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid (CID 17058484) is 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid is COc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1cccnc1.
What is the InChIKey of 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is VXLIQLVPCWFQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O4/c1-28-19-8-14(11-25-15-4-5-18(23)16(9-15)21(26)27)7-17(22)20(19)29-12-13-3-2-6-24-10-13/h2-10,25H,11-12H2,1H3,(H,26,27).
What are the key properties of 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid?
5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 477.74 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17058484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).