2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid

C30H29NO6 — CID 10163913

IUPAC2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid
SMILESCCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc(C(C)=O)c1OCC(=O)O
InChIInChI=1S/C30H29NO6/c1-3-7-26-28(15-14-25(20(2)32)30(26)37-19-29(33)34)36-17-21-8-6-10-24(16-21)35-18-23-13-12-22-9-4-5-11-27(22)31-23/h4-6,8-16H,3,7,17-19H2,1-2H3,(H,33,34)
InChIKeyKGARCNGWNSWMTG-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.01
Rot. Bonds12

About 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid

2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid (PubChem CID 10163913) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid
PubChem CID10163913
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid
SMILESCCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc(C(C)=O)c1OCC(=O)O
InChIInChI=1S/C30H29NO6/c1-3-7-26-28(15-14-25(20(2)32)30(26)37-19-29(33)34)36-17-21-8-6-10-24(16-21)35-18-23-13-12-22-9-4-5-11-27(22)31-23/h4-6,8-16H,3,7,17-19H2,1-2H3,(H,33,34)
InChIKeyKGARCNGWNSWMTG-UHFFFAOYSA-N
XLogP6.01
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid with MolForge

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Related Compounds

6,7,10-Trimethoxy-2-quinolin-2-ylbenzo[h]chromen-4-one
CID 141533890
Methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate
CID 70696345
2-(2,4-Diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
3-{2-Methyl-4-oxo-7-[3-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-yl}-propionic acid
CID 9935613
3-(3-(2-Quinolinylmethyloxy)phenoxymethyl)benzoic acid
CID 9952064
4-[3-(Quinolin-2-ylmethoxy)-phenoxymethyl]-benzoic acid
CID 10156907
2-[3-hydroxy-4-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10503760
4-Oxo-2-[3-((E)-2-quinolin-2-yl-vinyl)-phenyl]-4H-chromene-8-carboxylic acid
CID 10526098
6-bromo-4-oxo-2-(3-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10553494
4-oxo-2-(3-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10574284
5-fluoro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 10575236
4-oxo-2-(3-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-6-carboxylic acid
CID 10598159

Frequently Asked Questions

What is the IUPAC name of 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid (CID 10163913) is 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid is CCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc(C(C)=O)c1OCC(=O)O.
What is the InChIKey of 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid?
The InChIKey is KGARCNGWNSWMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-3-7-26-28(15-14-25(20(2)32)30(26)37-19-29(33)34)36-17-21-8-6-10-24(16-21)35-18-23-13-12-22-9-4-5-11-27(22)31-23/h4-6,8-16H,3,7,17-19H2,1-2H3,(H,33,34).
What are the key properties of 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid?
2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid has a molecular weight of 499.56 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 10163913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).