2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid

C25H24ClNO6 — CID 22679162

IUPAC2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid
SMILESCN(CCC(Oc1ccc(Oc2ccc3c(c2)OCO3)cc1)c1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C25H24ClNO6/c1-27(15-25(28)29)13-12-22(17-2-4-18(26)5-3-17)33-20-8-6-19(7-9-20)32-21-10-11-23-24(14-21)31-16-30-23/h2-11,14,22H,12-13,15-16H2,1H3,(H,28,29)
InChIKeyBTPQXLZCWOEDKV-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.39
Rot. Bonds10

About 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid

2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid (PubChem CID 22679162) has the molecular formula C25H24ClNO6 and a molecular weight of 469.92 g/mol. Its IUPAC name is 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid
PubChem CID22679162
Molecular FormulaC25H24ClNO6
Molecular Weight469.92 g/mol
Exact Mass469.13
IUPAC Name2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid
SMILESCN(CCC(Oc1ccc(Oc2ccc3c(c2)OCO3)cc1)c1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C25H24ClNO6/c1-27(15-25(28)29)13-12-22(17-2-4-18(26)5-3-17)33-20-8-6-19(7-9-20)32-21-10-11-23-24(14-21)31-16-30-23/h2-11,14,22H,12-13,15-16H2,1H3,(H,28,29)
InChIKeyBTPQXLZCWOEDKV-UHFFFAOYSA-N
XLogP5.39
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate
CID 21019922
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine
CID 42869856
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
CID 87965909
3-(1,3-benzodioxol-5-yloxy)pentanoic acid
CID 114990501
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate
CID 101120665
2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59215035
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[2-(4-chlorophenoxy)ethyl-methylamino]acetamide
CID 24506838
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid (CID 22679162) is 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid is CN(CCC(Oc1ccc(Oc2ccc3c(c2)OCO3)cc1)c1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid?
The InChIKey is BTPQXLZCWOEDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO6/c1-27(15-25(28)29)13-12-22(17-2-4-18(26)5-3-17)33-20-8-6-19(7-9-20)32-21-10-11-23-24(14-21)31-16-30-23/h2-11,14,22H,12-13,15-16H2,1H3,(H,28,29).
What are the key properties of 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid?
2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid has a molecular weight of 469.92 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid is sourced from PubChem (CID 22679162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).