2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid

C21H18Cl2N2O4 — CID 17058523

IUPAC2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Cl)c1OCc1cccnc1
InChIInChI=1S/C21H18Cl2N2O4/c1-28-19-8-14(11-25-15-4-5-17(22)16(9-15)21(26)27)7-18(23)20(19)29-12-13-3-2-6-24-10-13/h2-10,25H,11-12H2,1H3,(H,26,27)
InChIKeyKUVXLQMFWFZOLD-UHFFFAOYSA-N
MW433.29 g/mol
LogP5.29
Rot. Bonds8

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

2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid (PubChem CID 17058523) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid
PubChem CID17058523
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Cl)c1OCc1cccnc1
InChIInChI=1S/C21H18Cl2N2O4/c1-28-19-8-14(11-25-15-4-5-17(22)16(9-15)21(26)27)7-18(23)20(19)29-12-13-3-2-6-24-10-13/h2-10,25H,11-12H2,1H3,(H,26,27)
InChIKeyKUVXLQMFWFZOLD-UHFFFAOYSA-N
XLogP5.29
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid
CID 17058484
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
methyl 3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682617
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride
CID 17055939
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059408
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
CID 6501945
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclohexanamine
CID 17055912
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
CID 17055928
2-[2-chloro-6-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 6462700
2-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;dihydrochloride
CID 17055983

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid (CID 17058523) is 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid is COc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Cl)c1OCc1cccnc1.
What is the InChIKey of 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid?
The InChIKey is KUVXLQMFWFZOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-28-19-8-14(11-25-15-4-5-17(22)16(9-15)21(26)27)7-18(23)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 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid?
2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid has a molecular weight of 433.29 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 17058523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).