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

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

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Related Compounds

2-{[3-Chloro-4-(quinolin-2-ylmethoxy)-phenyl]-cyclohexyl-methoxyimino}-propionic acid
CID 10600308
6-Chloro-4-oxo-5-[4-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-carboxylic acid
CID 44292186
2-[4-(7-Chloroquinolin-2-yl)oxyphenoxy]propanoic acid
CID 3767860
Methyl 2-[4-(6-chloroquinolin-2-yl)oxyphenoxy]propanoate
CID 12882385
2-[3-[(Z)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid
CID 10248421
2-[3-[(E)-1-(7-chloroquinolin-2-yl)prop-1-en-2-yl]phenoxy]propanoic acid
CID 10406683
Ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate
CID 13472710
2-[2-[[4-[(8-Fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid
CID 18727380
2-[2-Chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
CID 21014258
2-[2,4-Dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid
CID 22241400
2-[4-Chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
CID 22241515
5-[2-Chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
CID 57129964

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).