[1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate

C40H37NO3 — CID 58485483

IUPAC[1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate
SMILESCC1=CC(C)(C)N(Cc2ccccc2)c2ccc(-c3ccccc3COc3ccccc3)c(COC(=O)c3ccccc3)c21
InChIInChI=1S/C40H37NO3/c1-29-25-40(2,3)41(26-30-15-7-4-8-16-30)37-24-23-35(36(38(29)37)28-44-39(42)31-17-9-5-10-18-31)34-22-14-13-19-32(34)27-43-33-20-11-6-12-21-33/h4-25H,26-28H2,1-3H3
InChIKeyKBVPZAMGJYQUOK-UHFFFAOYSA-N
MW579.74 g/mol
LogP9.49
Rot. Bonds9

About [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate

[1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate (PubChem CID 58485483) has the molecular formula C40H37NO3 and a molecular weight of 579.74 g/mol. Its IUPAC name is [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate.

Molecular Properties

Compound Name[1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate
PubChem CID58485483
Molecular FormulaC40H37NO3
Molecular Weight579.74 g/mol
Exact Mass579.28
IUPAC Name[1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate
SMILESCC1=CC(C)(C)N(Cc2ccccc2)c2ccc(-c3ccccc3COc3ccccc3)c(COC(=O)c3ccccc3)c21
InChIInChI=1S/C40H37NO3/c1-29-25-40(2,3)41(26-30-15-7-4-8-16-30)37-24-23-35(36(38(29)37)28-44-39(42)31-17-9-5-10-18-31)34-22-14-13-19-32(34)27-43-33-20-11-6-12-21-33/h4-25H,26-28H2,1-3H3
InChIKeyKBVPZAMGJYQUOK-UHFFFAOYSA-N
XLogP9.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate with MolForge

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Related Compounds

[1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate
CID 58026801
[6-(2-methoxyphenyl)-1,2,2,4-tetramethylquinolin-5-yl]methyl prop-2-enoate
CID 58026791
(1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate
CID 53323993
benzyl benzoate
CID 2345
[1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 45484199
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
(4-ethoxyphenyl)methyl benzoate
CID 91595481
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
(4-methylphenoxy)methyl benzoate
CID 10444404
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
(1,3-dioxoisoindol-2-yl)methyl 2-(phenoxymethyl)benzoate
CID 16520775
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate?
The IUPAC name of [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate (CID 58485483) is [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate.
What is the SMILES notation for [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate?
The canonical SMILES for [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate is CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(-c3ccccc3COc3ccccc3)c(COC(=O)c3ccccc3)c21.
What is the InChIKey of [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate?
The InChIKey is KBVPZAMGJYQUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO3/c1-29-25-40(2,3)41(26-30-15-7-4-8-16-30)37-24-23-35(36(38(29)37)28-44-39(42)31-17-9-5-10-18-31)34-22-14-13-19-32(34)27-43-33-20-11-6-12-21-33/h4-25H,26-28H2,1-3H3.
What are the key properties of [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate?
[1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate has a molecular weight of 579.74 g/mol, XLogP of 9.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate is sourced from PubChem (CID 58485483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).