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

C30H30ClNO4 — CID 18727407

IUPAC3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C30H30ClNO4/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/h4-15,17,20,29H,16,18-19H2,1-3H3
InChIKeyFDYAONYHPRPCMU-UHFFFAOYSA-N
MW504.03 g/mol
LogP7.43
Rot. Bonds11

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

3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one (PubChem CID 18727407) has the molecular formula C30H30ClNO4 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
PubChem CID18727407
Molecular FormulaC30H30ClNO4
Molecular Weight504.03 g/mol
Exact Mass503.19
IUPAC Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C30H30ClNO4/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/h4-15,17,20,29H,16,18-19H2,1-3H3
InChIKeyFDYAONYHPRPCMU-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-[[3-(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one (CID 18727407) is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one.
What is the SMILES notation for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The canonical SMILES for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one is CC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
The InChIKey is FDYAONYHPRPCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO4/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/h4-15,17,20,29H,16,18-19H2,1-3H3.
What are the key properties of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one?
3-[2-chloro-6-[[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-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one is sourced from PubChem (CID 18727407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).