methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate

C27H23NO3 — CID 90826345

IUPACmethyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1c(C)cccc1COc1cccc(C=Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23NO3/c1-19-7-5-10-22(26(19)27(29)30-2)18-31-24-11-6-8-20(17-24)13-15-23-16-14-21-9-3-4-12-25(21)28-23/h3-17H,18H2,1-2H3
InChIKeyQGBUMNNYFAEUAW-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.08
Rot. Bonds6

About methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate

methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate (PubChem CID 90826345) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate
PubChem CID90826345
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Namemethyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1c(C)cccc1COc1cccc(C=Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23NO3/c1-19-7-5-10-22(26(19)27(29)30-2)18-31-24-11-6-8-20(17-24)13-15-23-16-14-21-9-3-4-12-25(21)28-23/h3-17H,18H2,1-2H3
InChIKeyQGBUMNNYFAEUAW-UHFFFAOYSA-N
XLogP6.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate with MolForge

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Related Compounds

4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
CID 10019718
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
methyl 2-[[3-[(7-chloroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241371
N-pyridin-3-yl-2-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]acetamide
CID 110188934
methyl 2-[[3-[(2,5-dimethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241250
4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
CID 67922330
methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate
CID 18008059
methyl 2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241525
3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 90875996
methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate
CID 22241253
methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241464
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate (CID 90826345) is methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate is COC(=O)c1c(C)cccc1COc1cccc(C=Cc2ccc3ccccc3n2)c1.
What is the InChIKey of methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate?
The InChIKey is QGBUMNNYFAEUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-19-7-5-10-22(26(19)27(29)30-2)18-31-24-11-6-8-20(17-24)13-15-23-16-14-21-9-3-4-12-25(21)28-23/h3-17H,18H2,1-2H3.
What are the key properties of methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate?
methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate has a molecular weight of 409.49 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 90826345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).