[2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate

C34H26Cl2N2O5 — CID 69119291

IUPAC[2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccccc1COC(=O)c1ccccc1
InChIInChI=1S/C34H26Cl2N2O5/c1-42-34(41)30(38-32(39)25-11-6-5-10-24(25)20-43-33(40)22-8-3-2-4-9-22)19-21-14-16-28-23(18-21)15-17-29(37-28)31-26(35)12-7-13-27(31)36/h2-18,30H,19-20H2,1H3,(H,38,39)
InChIKeyLHSXNYNQJIWSSA-UHFFFAOYSA-N
MW613.50 g/mol
LogP7.08
Rot. Bonds9

About [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate

[2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate (PubChem CID 69119291) has the molecular formula C34H26Cl2N2O5 and a molecular weight of 613.50 g/mol. Its IUPAC name is [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate
PubChem CID69119291
Molecular FormulaC34H26Cl2N2O5
Molecular Weight613.50 g/mol
Exact Mass612.12
IUPAC Name[2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccccc1COC(=O)c1ccccc1
InChIInChI=1S/C34H26Cl2N2O5/c1-42-34(41)30(38-32(39)25-11-6-5-10-24(25)20-43-33(40)22-8-3-2-4-9-22)19-21-14-16-28-23(18-21)15-17-29(37-28)31-26(35)12-7-13-27(31)36/h2-18,30H,19-20H2,1H3,(H,38,39)
InChIKeyLHSXNYNQJIWSSA-UHFFFAOYSA-N
XLogP7.08
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.50
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate?
The IUPAC name of [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate (CID 69119291) is [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate.
What is the SMILES notation for [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate?
The canonical SMILES for [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate is COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccccc1COC(=O)c1ccccc1.
What is the InChIKey of [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate?
The InChIKey is LHSXNYNQJIWSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N2O5/c1-42-34(41)30(38-32(39)25-11-6-5-10-24(25)20-43-33(40)22-8-3-2-4-9-22)19-21-14-16-28-23(18-21)15-17-29(37-28)31-26(35)12-7-13-27(31)36/h2-18,30H,19-20H2,1H3,(H,38,39).
What are the key properties of [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate?
[2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate has a molecular weight of 613.50 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate is sourced from PubChem (CID 69119291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).