4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid

C23H22ClNO4 — CID 17058653

IUPAC4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCCc1ccccc1
InChIInChI=1S/C23H22ClNO4/c1-28-22-13-17(15-25-20-14-18(23(26)27)8-9-19(20)24)7-10-21(22)29-12-11-16-5-3-2-4-6-16/h2-10,13-14,25H,11-12,15H2,1H3,(H,26,27)
InChIKeyUBBYJZIZERZBFD-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.28
Rot. Bonds9

About 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid

4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid (PubChem CID 17058653) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid
PubChem CID17058653
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCCc1ccccc1
InChIInChI=1S/C23H22ClNO4/c1-28-22-13-17(15-25-20-14-18(23(26)27)8-9-19(20)24)7-10-21(22)29-12-11-16-5-3-2-4-6-16/h2-10,13-14,25H,11-12,15H2,1H3,(H,26,27)
InChIKeyUBBYJZIZERZBFD-UHFFFAOYSA-N
XLogP5.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid (CID 17058653) is 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid is COc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCCc1ccccc1.
What is the InChIKey of 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid?
The InChIKey is UBBYJZIZERZBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-28-22-13-17(15-25-20-14-18(23(26)27)8-9-19(20)24)7-10-21(22)29-12-11-16-5-3-2-4-6-16/h2-10,13-14,25H,11-12,15H2,1H3,(H,26,27).
What are the key properties of 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid?
4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid has a molecular weight of 411.89 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 17058653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).