propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate

C33H34Cl3FN2O4 — CID 25017793

IUPACpropan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCCCOc1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(=O)OC(C)C
InChIInChI=1S/C33H34Cl3FN2O4/c1-19(2)15-29(33(41)43-20(3)4)38-13-6-14-42-22-17-25(23-10-9-21(37)16-28(23)36)24-11-12-31(40)39(30(24)18-22)32-26(34)7-5-8-27(32)35/h5,7-12,16-20,29,38H,6,13-15H2,1-4H3/t29-/m0/s1
InChIKeyDFWCVNVHJCSXCJ-LJAQVGFWSA-N
MW648.00 g/mol
LogP8.48
Rot. Bonds12

About propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate

propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate (PubChem CID 25017793) has the molecular formula C33H34Cl3FN2O4 and a molecular weight of 648.00 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate
PubChem CID25017793
Molecular FormulaC33H34Cl3FN2O4
Molecular Weight648.00 g/mol
Exact Mass646.16
IUPAC Namepropan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCCCOc1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(=O)OC(C)C
InChIInChI=1S/C33H34Cl3FN2O4/c1-19(2)15-29(33(41)43-20(3)4)38-13-6-14-42-22-17-25(23-10-9-21(37)16-28(23)36)24-11-12-31(40)39(30(24)18-22)32-26(34)7-5-8-27(32)35/h5,7-12,16-20,29,38H,6,13-15H2,1-4H3/t29-/m0/s1
InChIKeyDFWCVNVHJCSXCJ-LJAQVGFWSA-N
XLogP8.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.00
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate?
The IUPAC name of propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate (CID 25017793) is propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate?
The canonical SMILES for propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate is CC(C)C[C@H](NCCCOc1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate?
The InChIKey is DFWCVNVHJCSXCJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H34Cl3FN2O4/c1-19(2)15-29(33(41)43-20(3)4)38-13-6-14-42-22-17-25(23-10-9-21(37)16-28(23)36)24-11-12-31(40)39(30(24)18-22)32-26(34)7-5-8-27(32)35/h5,7-12,16-20,29,38H,6,13-15H2,1-4H3/t29-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate?
propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate has a molecular weight of 648.00 g/mol, XLogP of 8.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate is sourced from PubChem (CID 25017793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).