3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one

C24H19Cl2NO4 — CID 4919758

IUPAC3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one
SMILESCOc1ccc(-c2oc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H19Cl2NO4/c1-29-18-8-4-16(5-9-18)22-23(17-6-10-19(30-2)11-7-17)31-24(28)27(22)14-15-3-12-20(25)21(26)13-15/h3-13H,14H2,1-2H3
InChIKeyOJQHYOMJKWLGGO-UHFFFAOYSA-N
MW456.33 g/mol
LogP6.15
Rot. Bonds6

About 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one

3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one (PubChem CID 4919758) has the molecular formula C24H19Cl2NO4 and a molecular weight of 456.33 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one
PubChem CID4919758
Molecular FormulaC24H19Cl2NO4
Molecular Weight456.33 g/mol
Exact Mass455.07
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one
SMILESCOc1ccc(-c2oc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H19Cl2NO4/c1-29-18-8-4-16(5-9-18)22-23(17-6-10-19(30-2)11-7-17)31-24(28)27(22)14-15-3-12-20(25)21(26)13-15/h3-13H,14H2,1-2H3
InChIKeyOJQHYOMJKWLGGO-UHFFFAOYSA-N
XLogP6.15
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one (CID 4919758) is 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one is COc1ccc(-c2oc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one?
The InChIKey is OJQHYOMJKWLGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO4/c1-29-18-8-4-16(5-9-18)22-23(17-6-10-19(30-2)11-7-17)31-24(28)27(22)14-15-3-12-20(25)21(26)13-15/h3-13H,14H2,1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one?
3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one has a molecular weight of 456.33 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one is sourced from PubChem (CID 4919758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).