3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one

C24H22ClNO5 — CID 23502507

IUPAC3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one
SMILESCOc1cc(Cl)c(O)c(C2(c3ccc(N(C)C)cc3OC)OC(=O)c3ccccc32)c1
InChIInChI=1S/C24H22ClNO5/c1-26(2)14-9-10-18(21(11-14)30-4)24(17-8-6-5-7-16(17)23(28)31-24)19-12-15(29-3)13-20(25)22(19)27/h5-13,27H,1-4H3
InChIKeyFHVMBPVJCGAVBU-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.59
Rot. Bonds5

About 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one

3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one (PubChem CID 23502507) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one
PubChem CID23502507
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Name3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one
SMILESCOc1cc(Cl)c(O)c(C2(c3ccc(N(C)C)cc3OC)OC(=O)c3ccccc32)c1
InChIInChI=1S/C24H22ClNO5/c1-26(2)14-9-10-18(21(11-14)30-4)24(17-8-6-5-7-16(17)23(28)31-24)19-12-15(29-3)13-20(25)22(19)27/h5-13,27H,1-4H3
InChIKeyFHVMBPVJCGAVBU-UHFFFAOYSA-N
XLogP4.59
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one?
The IUPAC name of 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one (CID 23502507) is 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one is COc1cc(Cl)c(O)c(C2(c3ccc(N(C)C)cc3OC)OC(=O)c3ccccc32)c1.
What is the InChIKey of 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one?
The InChIKey is FHVMBPVJCGAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-26(2)14-9-10-18(21(11-14)30-4)24(17-8-6-5-7-16(17)23(28)31-24)19-12-15(29-3)13-20(25)22(19)27/h5-13,27H,1-4H3.
What are the key properties of 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one?
3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one has a molecular weight of 439.90 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one is sourced from PubChem (CID 23502507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).