3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one

C24H18ClNO4 — CID 54717341

IUPAC3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one
SMILESCC(=O)c1cc(Cc2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)ccc1O
InChIInChI=1S/C24H18ClNO4/c1-13(27)19-11-15(5-8-21(19)28)9-14-3-2-4-16(10-14)22-23(29)18-7-6-17(25)12-20(18)26-24(22)30/h2-8,10-12,28H,9H2,1H3,(H2,26,29,30)
InChIKeyTVVQXIPAEIRKGP-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.05
Rot. Bonds4

About 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one

3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one (PubChem CID 54717341) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one
PubChem CID54717341
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one
SMILESCC(=O)c1cc(Cc2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)ccc1O
InChIInChI=1S/C24H18ClNO4/c1-13(27)19-11-15(5-8-21(19)28)9-14-3-2-4-16(10-14)22-23(29)18-7-6-17(25)12-20(18)26-24(22)30/h2-8,10-12,28H,9H2,1H3,(H2,26,29,30)
InChIKeyTVVQXIPAEIRKGP-UHFFFAOYSA-N
XLogP5.05
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67275
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CID 77253
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CID 66718
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CID 247956
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CID 79513
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CID 135470372
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CID 10492365
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CID 54678940
CID 54678940
CID 54689452
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CID 20196
CID 20196

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one?
The IUPAC name of 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one (CID 54717341) is 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one is CC(=O)c1cc(Cc2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)ccc1O.
What is the InChIKey of 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one?
The InChIKey is TVVQXIPAEIRKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-13(27)19-11-15(5-8-21(19)28)9-14-3-2-4-16(10-14)22-23(29)18-7-6-17(25)12-20(18)26-24(22)30/h2-8,10-12,28H,9H2,1H3,(H2,26,29,30).
What are the key properties of 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one?
3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one has a molecular weight of 419.86 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-acetyl-4-hydroxyphenyl)methyl]phenyl]-7-chloro-4-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 54717341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).