methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate

C34H24ClNO7 — CID 175181927

IUPACmethyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate
SMILESCOC(=O)C(c1cccc(-c2cc3cc(-c4ccc(-c5ccccc5)c(O)c4)c(Cl)cc3[nH]c2=O)c1)c1oc(=O)oc1C
InChIInChI=1S/C34H24ClNO7/c1-18-31(43-34(40)42-18)30(33(39)41-2)22-10-6-9-20(13-22)26-15-23-14-25(27(35)17-28(23)36-32(26)38)21-11-12-24(29(37)16-21)19-7-4-3-5-8-19/h3-17,30,37H,1-2H3,(H,36,38)
InChIKeyKFHLXJUGICDVLL-UHFFFAOYSA-N
MW594.02 g/mol
LogP7.05
Rot. Bonds6

About methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate

methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate (PubChem CID 175181927) has the molecular formula C34H24ClNO7 and a molecular weight of 594.02 g/mol. Its IUPAC name is methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate
PubChem CID175181927
Molecular FormulaC34H24ClNO7
Molecular Weight594.02 g/mol
Exact Mass593.12
IUPAC Namemethyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate
SMILESCOC(=O)C(c1cccc(-c2cc3cc(-c4ccc(-c5ccccc5)c(O)c4)c(Cl)cc3[nH]c2=O)c1)c1oc(=O)oc1C
InChIInChI=1S/C34H24ClNO7/c1-18-31(43-34(40)42-18)30(33(39)41-2)22-10-6-9-20(13-22)26-15-23-14-25(27(35)17-28(23)36-32(26)38)21-11-12-24(29(37)16-21)19-7-4-3-5-8-19/h3-17,30,37H,1-2H3,(H,36,38)
InChIKeyKFHLXJUGICDVLL-UHFFFAOYSA-N
XLogP7.05
TPSA122.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate?
The IUPAC name of methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate (CID 175181927) is methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate.
What is the SMILES notation for methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate?
The canonical SMILES for methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate is COC(=O)C(c1cccc(-c2cc3cc(-c4ccc(-c5ccccc5)c(O)c4)c(Cl)cc3[nH]c2=O)c1)c1oc(=O)oc1C.
What is the InChIKey of methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate?
The InChIKey is KFHLXJUGICDVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClNO7/c1-18-31(43-34(40)42-18)30(33(39)41-2)22-10-6-9-20(13-22)26-15-23-14-25(27(35)17-28(23)36-32(26)38)21-11-12-24(29(37)16-21)19-7-4-3-5-8-19/h3-17,30,37H,1-2H3,(H,36,38).
What are the key properties of methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate?
methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate has a molecular weight of 594.02 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[7-chloro-6-(3-hydroxy-4-phenylphenyl)-2-oxo-1H-quinolin-3-yl]phenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetate is sourced from PubChem (CID 175181927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).