4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid

C22H21ClN2O4 — CID 4719763

IUPAC4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C22H21ClN2O4/c1-28-20-10-16(12-24-11-15-2-6-18(7-3-15)22(26)27)4-8-19(20)29-14-17-5-9-21(23)25-13-17/h2-10,13,24H,11-12,14H2,1H3,(H,26,27)
InChIKeyXDFVOECRYCSYOR-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.31
Rot. Bonds9

About 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid

4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 4719763) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
PubChem CID4719763
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C22H21ClN2O4/c1-28-20-10-16(12-24-11-15-2-6-18(7-3-15)22(26)27)4-8-19(20)29-14-17-5-9-21(23)25-13-17/h2-10,13,24H,11-12,14H2,1H3,(H,26,27)
InChIKeyXDFVOECRYCSYOR-UHFFFAOYSA-N
XLogP4.31
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid (CID 4719763) is 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid is COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccc(Cl)nc1.
What is the InChIKey of 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is XDFVOECRYCSYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-28-20-10-16(12-24-11-15-2-6-18(7-3-15)22(26)27)4-8-19(20)29-14-17-5-9-21(23)25-13-17/h2-10,13,24H,11-12,14H2,1H3,(H,26,27).
What are the key properties of 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 412.87 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 4719763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).