3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one

C27H25NO4 — CID 59117219

IUPAC3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccccc1OCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H25NO4/c1-19(29)20(2)32-27-10-6-5-9-26(27)31-17-21-11-15-24(16-12-21)30-18-23-14-13-22-7-3-4-8-25(22)28-23/h3-16,20H,17-18H2,1-2H3
InChIKeyGNMBPDNAPSLUKM-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.75
Rot. Bonds9

About 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one

3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one (PubChem CID 59117219) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one
PubChem CID59117219
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccccc1OCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H25NO4/c1-19(29)20(2)32-27-10-6-5-9-26(27)31-17-21-11-15-24(16-12-21)30-18-23-14-13-22-7-3-4-8-25(22)28-23/h3-16,20H,17-18H2,1-2H3
InChIKeyGNMBPDNAPSLUKM-UHFFFAOYSA-N
XLogP5.75
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
CID 18727418
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
CID 152710097
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-(quinolin-2-ylmethoxy)benzoate
CID 6919840
cyclopropyl 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 123636048
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one?
The IUPAC name of 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one (CID 59117219) is 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one.
What is the SMILES notation for 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one?
The canonical SMILES for 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one is CC(=O)C(C)Oc1ccccc1OCc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one?
The InChIKey is GNMBPDNAPSLUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-19(29)20(2)32-27-10-6-5-9-26(27)31-17-21-11-15-24(16-12-21)30-18-23-14-13-22-7-3-4-8-25(22)28-23/h3-16,20H,17-18H2,1-2H3.
What are the key properties of 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one?
3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one has a molecular weight of 427.50 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one is sourced from PubChem (CID 59117219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).