3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one

C29H28ClNO4 — CID 18727409

IUPAC3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one
SMILESCCCC(Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(C)=O
InChIInChI=1S/C29H28ClNO4/c1-3-8-28(20(2)32)35-29-22(10-6-13-26(29)30)18-33-24-11-7-12-25(17-24)34-19-23-16-15-21-9-4-5-14-27(21)31-23/h4-7,9-17,28H,3,8,18-19H2,1-2H3
InChIKeyPGHWKQXRSADCLM-UHFFFAOYSA-N
MW490.00 g/mol
LogP7.18
Rot. Bonds11

About 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one

3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one (PubChem CID 18727409) has the molecular formula C29H28ClNO4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one.

Molecular Properties

Compound Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one
PubChem CID18727409
Molecular FormulaC29H28ClNO4
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one
SMILESCCCC(Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(C)=O
InChIInChI=1S/C29H28ClNO4/c1-3-8-28(20(2)32)35-29-22(10-6-13-26(29)30)18-33-24-11-7-12-25(17-24)34-19-23-16-15-21-9-4-5-14-27(21)31-23/h4-7,9-17,28H,3,8,18-19H2,1-2H3
InChIKeyPGHWKQXRSADCLM-UHFFFAOYSA-N
XLogP7.18
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one 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
3-[7-[(7-Chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 71460816
(1E,4E)-1-[2-(3-chlorophenoxy)quinolin-3-yl]-5-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 145964721
(1E,4E)-1-[2-(3-chlorophenoxy)quinolin-3-yl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one
CID 145976499
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]acetonitrile
CID 22241514
2-[4-Chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
CID 22241515
2-[2,4-Dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile
CID 22241527
5-[2-Chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
CID 57129964
4-Chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenol
CID 70099462

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one?
The IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one (CID 18727409) is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one.
What is the SMILES notation for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one?
The canonical SMILES for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one is CCCC(Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(C)=O.
What is the InChIKey of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one?
The InChIKey is PGHWKQXRSADCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO4/c1-3-8-28(20(2)32)35-29-22(10-6-13-26(29)30)18-33-24-11-7-12-25(17-24)34-19-23-16-15-21-9-4-5-14-27(21)31-23/h4-7,9-17,28H,3,8,18-19H2,1-2H3.
What are the key properties of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one?
3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one has a molecular weight of 490.00 g/mol, XLogP of 7.18, 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-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one is sourced from PubChem (CID 18727409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).