3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one

C23H24Cl2O4 — CID 134943880

IUPAC3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCOc1c(Cl)c(C)c(Cl)c(O)c1C1OC(=O)c2c(C)cc(C)c(CC=C(C)C)c21
InChIInChI=1S/C23H24Cl2O4/c1-10(2)7-8-14-11(3)9-12(4)15-16(14)21(29-23(15)27)17-20(26)18(24)13(5)19(25)22(17)28-6/h7,9,21,26H,8H2,1-6H3
InChIKeyLPQFYJVFNSLRJN-UHFFFAOYSA-N
MW435.35 g/mol
LogP6.40
Rot. Bonds4

About 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one

3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (PubChem CID 134943880) has the molecular formula C23H24Cl2O4 and a molecular weight of 435.35 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
PubChem CID134943880
Molecular FormulaC23H24Cl2O4
Molecular Weight435.35 g/mol
Exact Mass434.11
IUPAC Name3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCOc1c(Cl)c(C)c(Cl)c(O)c1C1OC(=O)c2c(C)cc(C)c(CC=C(C)C)c21
InChIInChI=1S/C23H24Cl2O4/c1-10(2)7-8-14-11(3)9-12(4)15-16(14)21(29-23(15)27)17-20(26)18(24)13(5)19(25)22(17)28-6/h7,9,21,26H,8H2,1-6H3
InChIKeyLPQFYJVFNSLRJN-UHFFFAOYSA-N
XLogP6.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (CID 134943880) is 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is COc1c(Cl)c(C)c(Cl)c(O)c1C1OC(=O)c2c(C)cc(C)c(CC=C(C)C)c21.
What is the InChIKey of 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The InChIKey is LPQFYJVFNSLRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2O4/c1-10(2)7-8-14-11(3)9-12(4)15-16(14)21(29-23(15)27)17-20(26)18(24)13(5)19(25)22(17)28-6/h7,9,21,26H,8H2,1-6H3.
What are the key properties of 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one has a molecular weight of 435.35 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 134943880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).