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

C30H30ClNO4 — CID 18727417

IUPAC3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)Oc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C30H30ClNO4/c1-20(2)15-30(21(3)33)36-29-14-12-24(31)16-23(29)18-34-26-8-6-9-27(17-26)35-19-25-13-11-22-7-4-5-10-28(22)32-25/h4-14,16-17,20,30H,15,18-19H2,1-3H3
InChIKeyUKGCRMTWUCYMIB-UHFFFAOYSA-N
MW504.03 g/mol
LogP7.43
Rot. Bonds11

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

3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one (PubChem CID 18727417) has the molecular formula C30H30ClNO4 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
PubChem CID18727417
Molecular FormulaC30H30ClNO4
Molecular Weight504.03 g/mol
Exact Mass503.19
IUPAC Name3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)Oc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C30H30ClNO4/c1-20(2)15-30(21(3)33)36-29-14-12-24(31)16-23(29)18-34-26-8-6-9-27(17-26)35-19-25-13-11-22-7-4-5-10-28(22)32-25/h4-14,16-17,20,30H,15,18-19H2,1-3H3
InChIKeyUKGCRMTWUCYMIB-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

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Related Compounds

4-[3-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid ethyl ester
CID 9820486
2-[[3-(2-Methylbutoxy)phenoxy]methyl]quinoline
CID 168277662
2-[(3-Butan-2-yloxyphenoxy)methyl]quinoline
CID 168288290
2-(3-Butoxy-phenoxymethyl)-quinoline
CID 14650340
6-Chloro-4-oxo-5-[4-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-carboxylic acid
CID 44292186
2-[(3-Propoxyphenoxy)methyl]quinoline
CID 168280068
2-[(3-Pentoxyphenoxy)methyl]quinoline
CID 168270223
2-[(3-Propan-2-yloxyphenoxy)methyl]quinoline
CID 168282868
(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
CID 10600138
3-[7-[(7-Chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
CID 71450010
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The IUPAC name of 3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one (CID 18727417) is 3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one.
What is the SMILES notation for 3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The canonical SMILES for 3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one is CC(=O)C(CC(C)C)Oc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The InChIKey is UKGCRMTWUCYMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO4/c1-20(2)15-30(21(3)33)36-29-14-12-24(31)16-23(29)18-34-26-8-6-9-27(17-26)35-19-25-13-11-22-7-4-5-10-28(22)32-25/h4-14,16-17,20,30H,15,18-19H2,1-3H3.
What are the key properties of 3-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
3-[4-chloro-2-[[3-(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-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one is sourced from PubChem (CID 18727417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).