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

C60H61ClN2O7 — CID 91568633

IUPAC3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Cc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O
InChIInChI=1S/C30H30ClNO4.C30H31NO3/c1-20(2)16-29(21(3)33)36-30-23(9-6-12-27(30)31)18-34-25-10-7-11-26(17-25)35-19-24-15-14-22-8-4-5-13-28(22)32-24;1-3-8-26(22(2)32)18-23-9-6-10-24(17-23)20-33-28-12-7-13-29(19-28)34-21-27-16-15-25-11-4-5-14-30(25)31-27/h4-15,17,20,29H,16,18-19H2,1-3H3;4-7,9-17,19,26H,3,8,18,20-21H2,1-2H3
InChIKeyZATAJXGCSMNOQB-UHFFFAOYSA-N
MW957.61 g/mol
LogP14.37
Rot. Bonds22

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

3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one (PubChem CID 91568633) has the molecular formula C60H61ClN2O7 and a molecular weight of 957.61 g/mol. Its IUPAC name is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one.

Molecular Properties

Compound Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one
PubChem CID91568633
Molecular FormulaC60H61ClN2O7
Molecular Weight957.61 g/mol
Exact Mass956.42
IUPAC Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Cc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O
InChIInChI=1S/C30H30ClNO4.C30H31NO3/c1-20(2)16-29(21(3)33)36-30-23(9-6-12-27(30)31)18-34-25-10-7-11-26(17-25)35-19-24-15-14-22-8-4-5-13-28(22)32-24;1-3-8-26(22(2)32)18-23-9-6-10-24(17-23)20-33-28-12-7-13-29(19-28)34-21-27-16-15-25-11-4-5-14-30(25)31-27/h4-15,17,20,29H,16,18-19H2,1-3H3;4-7,9-17,19,26H,3,8,18,20-21H2,1-2H3
InChIKeyZATAJXGCSMNOQB-UHFFFAOYSA-N
XLogP14.37
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.61
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

5-[3-Chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 44594616
2-[2-[[3-[(4-Chloroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
CID 9804458
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-Chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid
CID 9889946
2-[2-Chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 9890605
2-[2-Chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-4-methylpentanoic acid
CID 9892405
4,4-Bis(3-chloro-4-(2-quinolylmethoxy)phenyl)pentanoic acid methyl ester
CID 10604293
4,4-Bis(3-chloro-4-(2-quinolylmethoxy)phenyl)pentanoic acid
CID 10770376
Methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate
CID 10842322

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one?
The IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one (CID 91568633) is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one.
What is the SMILES notation for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one?
The canonical SMILES for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one is CC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Cc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O.
What is the InChIKey of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one?
The InChIKey is ZATAJXGCSMNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO4.C30H31NO3/c1-20(2)16-29(21(3)33)36-30-23(9-6-12-27(30)31)18-34-25-10-7-11-26(17-25)35-19-24-15-14-22-8-4-5-13-28(22)32-24;1-3-8-26(22(2)32)18-23-9-6-10-24(17-23)20-33-28-12-7-13-29(19-28)34-21-27-16-15-25-11-4-5-14-30(25)31-27/h4-15,17,20,29H,16,18-19H2,1-3H3;4-7,9-17,19,26H,3,8,18,20-21H2,1-2H3.
What are the key properties of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one?
3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one has a molecular weight of 957.61 g/mol, XLogP of 14.37, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one is sourced from PubChem (CID 91568633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).