1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one

C45H43ClN2O6S — CID 159126951

IUPAC1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2c(C3OCCO3)cccc2N1Cc1ccc(CCl)cc1.O=C1CCc2c(C3OCCO3)cccc2N1Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C25H23NO3S.C20H20ClNO3/c27-24-14-13-21-22(25-28-15-16-29-25)7-4-8-23(21)26(24)17-18-9-11-20(12-10-18)30-19-5-2-1-3-6-19;21-12-14-4-6-15(7-5-14)13-22-18-3-1-2-17(20-24-10-11-25-20)16(18)8-9-19(22)23/h1-12,25H,13-17H2;1-7,20H,8-13H2
InChIKeyKGKBHMXNDVARCJ-UHFFFAOYSA-N
MW775.37 g/mol
LogP9.31
Rot. Bonds9

About 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one

1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one (PubChem CID 159126951) has the molecular formula C45H43ClN2O6S and a molecular weight of 775.37 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one
PubChem CID159126951
Molecular FormulaC45H43ClN2O6S
Molecular Weight775.37 g/mol
Exact Mass774.25
IUPAC Name1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2c(C3OCCO3)cccc2N1Cc1ccc(CCl)cc1.O=C1CCc2c(C3OCCO3)cccc2N1Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C25H23NO3S.C20H20ClNO3/c27-24-14-13-21-22(25-28-15-16-29-25)7-4-8-23(21)26(24)17-18-9-11-20(12-10-18)30-19-5-2-1-3-6-19;21-12-14-4-6-15(7-5-14)13-22-18-3-1-2-17(20-24-10-11-25-20)16(18)8-9-19(22)23/h1-12,25H,13-17H2;1-7,20H,8-13H2
InChIKeyKGKBHMXNDVARCJ-UHFFFAOYSA-N
XLogP9.31
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.37
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one (CID 159126951) is 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one is O=C1CCc2c(C3OCCO3)cccc2N1Cc1ccc(CCl)cc1.O=C1CCc2c(C3OCCO3)cccc2N1Cc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one?
The InChIKey is KGKBHMXNDVARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S.C20H20ClNO3/c27-24-14-13-21-22(25-28-15-16-29-25)7-4-8-23(21)26(24)17-18-9-11-20(12-10-18)30-19-5-2-1-3-6-19;21-12-14-4-6-15(7-5-14)13-22-18-3-1-2-17(20-24-10-11-25-20)16(18)8-9-19(22)23/h1-12,25H,13-17H2;1-7,20H,8-13H2.
What are the key properties of 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one?
1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one has a molecular weight of 775.37 g/mol, XLogP of 9.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 159126951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).