2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid

C29H28ClNO5 — CID 15015298

IUPAC2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid
SMILESCC(C)CC(Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C29H28ClNO5/c1-19(2)16-27(29(32)33)36-28-21(7-5-8-25(28)30)17-34-23-12-14-24(15-13-23)35-18-22-11-10-20-6-3-4-9-26(20)31-22/h3-15,19,27H,16-18H2,1-2H3,(H,32,33)
InChIKeyXTJCZDJWQDRBBT-UHFFFAOYSA-N
MW506.00 g/mol
LogP6.92
Rot. Bonds11

About 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid

2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid (PubChem CID 15015298) has the molecular formula C29H28ClNO5 and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid
PubChem CID15015298
Molecular FormulaC29H28ClNO5
Molecular Weight506.00 g/mol
Exact Mass505.17
IUPAC Name2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid
SMILESCC(C)CC(Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C29H28ClNO5/c1-19(2)16-27(29(32)33)36-28-21(7-5-8-25(28)30)17-34-23-12-14-24(15-13-23)35-18-22-11-10-20-6-3-4-9-26(20)31-22/h3-15,19,27H,16-18H2,1-2H3,(H,32,33)
InChIKeyXTJCZDJWQDRBBT-UHFFFAOYSA-N
XLogP6.92
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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CID 22241400
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CID 22241515
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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid?
The IUPAC name of 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid (CID 15015298) is 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid is CC(C)CC(Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid?
The InChIKey is XTJCZDJWQDRBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO5/c1-19(2)16-27(29(32)33)36-28-21(7-5-8-25(28)30)17-34-23-12-14-24(15-13-23)35-18-22-11-10-20-6-3-4-9-26(20)31-22/h3-15,19,27H,16-18H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid?
2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid has a molecular weight of 506.00 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid is sourced from PubChem (CID 15015298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).