3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one

C30H30ClNO4 — CID 18727410

IUPAC3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C30H30ClNO4/c1-20(2)17-29(21(3)33)36-30-23(8-6-9-27(30)31)18-34-25-13-15-26(16-14-25)35-19-24-12-11-22-7-4-5-10-28(22)32-24/h4-16,20,29H,17-19H2,1-3H3
InChIKeyKZOVKTRBRQMPOD-UHFFFAOYSA-N
MW504.03 g/mol
LogP7.43
Rot. Bonds11

About 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one

3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one (PubChem CID 18727410) has the molecular formula C30H30ClNO4 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
PubChem CID18727410
Molecular FormulaC30H30ClNO4
Molecular Weight504.03 g/mol
Exact Mass503.19
IUPAC Name3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C30H30ClNO4/c1-20(2)17-29(21(3)33)36-30-23(8-6-9-27(30)31)18-34-25-13-15-26(16-14-25)35-19-24-12-11-22-7-4-5-10-28(22)32-24/h4-16,20,29H,17-19H2,1-3H3
InChIKeyKZOVKTRBRQMPOD-UHFFFAOYSA-N
XLogP7.43
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one with MolForge

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Related Compounds

2-{[3-Chloro-4-(quinolin-2-ylmethoxy)-phenyl]-cyclohexyl-methoxyimino}-propionic acid
CID 10600308
Methyl 2-[4-(6-chloroquinolin-2-yl)oxyphenoxy]propanoate
CID 12882385
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
5-[2-Chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
CID 57129964
5-[3-Chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 44594616
2-[2-Chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid
CID 9805659
2-[4-Chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid
CID 9827525
2-[2-Chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid
CID 9828260
2-[2-Chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid
CID 9828261
2-[2-[[4-(Quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 9845511
2-[4-Chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 9847252

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The IUPAC name of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one (CID 18727410) is 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one.
What is the SMILES notation for 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The canonical SMILES for 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one is CC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The InChIKey is KZOVKTRBRQMPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO4/c1-20(2)17-29(21(3)33)36-30-23(8-6-9-27(30)31)18-34-25-13-15-26(16-14-25)35-19-24-12-11-22-7-4-5-10-28(22)32-24/h4-16,20,29H,17-19H2,1-3H3.
What are the key properties of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one has a molecular weight of 504.03 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one is sourced from PubChem (CID 18727410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).