5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid

C23H24Cl2FNO4 — CID 146461907

IUPAC5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid
SMILESCOCC(c1cc(Cl)cc(Cl)c1)C1CN(COc2cc(F)c(C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C23H24Cl2FNO4/c1-30-11-20(14-4-16(24)6-17(25)5-14)15-9-27(10-15)12-31-22-8-21(26)19(23(28)29)7-18(22)13-2-3-13/h4-8,13,15,20H,2-3,9-12H2,1H3,(H,28,29)
InChIKeyMHYPTNCYBSMWPG-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.41
Rot. Bonds9

About 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid

5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid (PubChem CID 146461907) has the molecular formula C23H24Cl2FNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid
PubChem CID146461907
Molecular FormulaC23H24Cl2FNO4
Molecular Weight468.35 g/mol
Exact Mass467.11
IUPAC Name5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid
SMILESCOCC(c1cc(Cl)cc(Cl)c1)C1CN(COc2cc(F)c(C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C23H24Cl2FNO4/c1-30-11-20(14-4-16(24)6-17(25)5-14)15-9-27(10-15)12-31-22-8-21(26)19(23(28)29)7-18(22)13-2-3-13/h4-8,13,15,20H,2-3,9-12H2,1H3,(H,28,29)
InChIKeyMHYPTNCYBSMWPG-UHFFFAOYSA-N
XLogP5.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid (CID 146461907) is 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid is COCC(c1cc(Cl)cc(Cl)c1)C1CN(COc2cc(F)c(C(=O)O)cc2C2CC2)C1.
What is the InChIKey of 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid?
The InChIKey is MHYPTNCYBSMWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FNO4/c1-30-11-20(14-4-16(24)6-17(25)5-14)15-9-27(10-15)12-31-22-8-21(26)19(23(28)29)7-18(22)13-2-3-13/h4-8,13,15,20H,2-3,9-12H2,1H3,(H,28,29).
What are the key properties of 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid has a molecular weight of 468.35 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 146461907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).