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

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Related Compounds

CID 141533890
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CID 70696345
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CID 753136
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CID 9935613
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CID 9952064
CID 9952064
CID 10156907
CID 10156907
CID 10503760
CID 10503760
CID 10526098
CID 10526098
CID 10553494
CID 10553494
CID 10574284
CID 10574284
CID 10575236
CID 10575236
CID 10598159
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).