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

C39H39Cl3FN3O4 — CID 71097459

IUPAC2-(N-methylanilino)ethyl (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)OCCN(C)c1ccccc1
InChIInChI=1S/C39H39Cl3FN3O4/c1-25(2)21-35(39(48)50-20-18-45(3)27-9-5-4-6-10-27)44-17-8-19-49-28-23-31(29-14-13-26(43)22-34(29)42)30-15-16-37(47)46(36(30)24-28)38-32(40)11-7-12-33(38)41/h4-7,9-16,22-25,35,44H,8,17-21H2,1-3H3/t35-/m0/s1
InChIKeyHBMNROFAHLLFCY-DHUJRADRSA-N
MW739.12 g/mol
LogP9.21
Rot. Bonds15

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

2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate (PubChem CID 71097459) has the molecular formula C39H39Cl3FN3O4 and a molecular weight of 739.12 g/mol. Its IUPAC name is 2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate.

Molecular Properties

Compound Name2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate
PubChem CID71097459
Molecular FormulaC39H39Cl3FN3O4
Molecular Weight739.12 g/mol
Exact Mass737.20
IUPAC Name2-(N-methylanilino)ethyl (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)OCCN(C)c1ccccc1
InChIInChI=1S/C39H39Cl3FN3O4/c1-25(2)21-35(39(48)50-20-18-45(3)27-9-5-4-6-10-27)44-17-8-19-49-28-23-31(29-14-13-26(43)22-34(29)42)30-15-16-37(47)46(36(30)24-28)38-32(40)11-7-12-33(38)41/h4-7,9-16,22-25,35,44H,8,17-21H2,1-3H3/t35-/m0/s1
InChIKeyHBMNROFAHLLFCY-DHUJRADRSA-N
XLogP9.21
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.12
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate?
The IUPAC name of 2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate (CID 71097459) is 2-(N-methylanilino)ethyl (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 2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate?
The canonical SMILES for 2-(N-methylanilino)ethyl (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)OCCN(C)c1ccccc1.
What is the InChIKey of 2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate?
The InChIKey is HBMNROFAHLLFCY-DHUJRADRSA-N. The full InChI is InChI=1S/C39H39Cl3FN3O4/c1-25(2)21-35(39(48)50-20-18-45(3)27-9-5-4-6-10-27)44-17-8-19-49-28-23-31(29-14-13-26(43)22-34(29)42)30-15-16-37(47)46(36(30)24-28)38-32(40)11-7-12-33(38)41/h4-7,9-16,22-25,35,44H,8,17-21H2,1-3H3/t35-/m0/s1.
What are the key properties of 2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate?
2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate has a molecular weight of 739.12 g/mol, XLogP of 9.21, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)ethyl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate is sourced from PubChem (CID 71097459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).