2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid

C31H24ClNO5 — CID 54519035

IUPAC2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1
InChIInChI=1S/C31H24ClNO5/c32-24-11-17-29(38-30(31(34)35)22-7-2-1-3-8-22)23(18-24)19-36-26-13-15-27(16-14-26)37-20-25-12-10-21-6-4-5-9-28(21)33-25/h1-18,30H,19-20H2,(H,34,35)
InChIKeyYOLRIXVPPLZRLZ-UHFFFAOYSA-N
MW525.99 g/mol
LogP7.25
Rot. Bonds10

About 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid

2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid (PubChem CID 54519035) has the molecular formula C31H24ClNO5 and a molecular weight of 525.99 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid
PubChem CID54519035
Molecular FormulaC31H24ClNO5
Molecular Weight525.99 g/mol
Exact Mass525.13
IUPAC Name2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1
InChIInChI=1S/C31H24ClNO5/c32-24-11-17-29(38-30(31(34)35)22-7-2-1-3-8-22)23(18-24)19-36-26-13-15-27(16-14-26)37-20-25-12-10-21-6-4-5-9-28(21)33-25/h1-18,30H,19-20H2,(H,34,35)
InChIKeyYOLRIXVPPLZRLZ-UHFFFAOYSA-N
XLogP7.25
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid (CID 54519035) is 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid?
The InChIKey is YOLRIXVPPLZRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO5/c32-24-11-17-29(38-30(31(34)35)22-7-2-1-3-8-22)23(18-24)19-36-26-13-15-27(16-14-26)37-20-25-12-10-21-6-4-5-9-28(21)33-25/h1-18,30H,19-20H2,(H,34,35).
What are the key properties of 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid?
2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid has a molecular weight of 525.99 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 54519035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).