3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid

C30H24Cl4N2O5 — CID 69118813

IUPAC3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid
SMILESCC(C)(COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C30H24Cl4N2O5/c1-30(2,29(39)40)15-41-28(38)24(36-27(37)26-20(33)7-4-8-21(26)34)14-16-9-11-22-17(13-16)10-12-23(35-22)25-18(31)5-3-6-19(25)32/h3-13,24H,14-15H2,1-2H3,(H,36,37)(H,39,40)
InChIKeyQVSWKUBJOPGRAW-UHFFFAOYSA-N
MW634.34 g/mol
LogP7.51
Rot. Bonds9

About 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid

3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 69118813) has the molecular formula C30H24Cl4N2O5 and a molecular weight of 634.34 g/mol. Its IUPAC name is 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid
PubChem CID69118813
Molecular FormulaC30H24Cl4N2O5
Molecular Weight634.34 g/mol
Exact Mass632.04
IUPAC Name3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid
SMILESCC(C)(COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C30H24Cl4N2O5/c1-30(2,29(39)40)15-41-28(38)24(36-27(37)26-20(33)7-4-8-21(26)34)14-16-9-11-22-17(13-16)10-12-23(35-22)25-18(31)5-3-6-19(25)32/h3-13,24H,14-15H2,1-2H3,(H,36,37)(H,39,40)
InChIKeyQVSWKUBJOPGRAW-UHFFFAOYSA-N
XLogP7.51
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.34
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid (CID 69118813) is 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid is CC(C)(COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is QVSWKUBJOPGRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl4N2O5/c1-30(2,29(39)40)15-41-28(38)24(36-27(37)26-20(33)7-4-8-21(26)34)14-16-9-11-22-17(13-16)10-12-23(35-22)25-18(31)5-3-6-19(25)32/h3-13,24H,14-15H2,1-2H3,(H,36,37)(H,39,40).
What are the key properties of 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid?
3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 634.34 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 69118813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).