7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one

C26H27ClO7 — CID 123934121

IUPAC7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one
SMILESCOc1cc(OC)c(C(=O)C2=C3OC(CCO)(c4ccccc4)CC3C(=O)CC2C)c(O)c1Cl
InChIInChI=1S/C26H27ClO7/c1-14-11-17(29)16-13-26(9-10-28,15-7-5-4-6-8-15)34-25(16)20(14)23(30)21-18(32-2)12-19(33-3)22(27)24(21)31/h4-8,12,14,16,28,31H,9-11,13H2,1-3H3
InChIKeyKRXXAFFGEDEUHD-UHFFFAOYSA-N
MW486.95 g/mol
LogP4.42
Rot. Bonds7

About 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one

7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one (PubChem CID 123934121) has the molecular formula C26H27ClO7 and a molecular weight of 486.95 g/mol. Its IUPAC name is 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one
PubChem CID123934121
Molecular FormulaC26H27ClO7
Molecular Weight486.95 g/mol
Exact Mass486.14
IUPAC Name7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one
SMILESCOc1cc(OC)c(C(=O)C2=C3OC(CCO)(c4ccccc4)CC3C(=O)CC2C)c(O)c1Cl
InChIInChI=1S/C26H27ClO7/c1-14-11-17(29)16-13-26(9-10-28,15-7-5-4-6-8-15)34-25(16)20(14)23(30)21-18(32-2)12-19(33-3)22(27)24(21)31/h4-8,12,14,16,28,31H,9-11,13H2,1-3H3
InChIKeyKRXXAFFGEDEUHD-UHFFFAOYSA-N
XLogP4.42
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one (CID 123934121) is 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one is COc1cc(OC)c(C(=O)C2=C3OC(CCO)(c4ccccc4)CC3C(=O)CC2C)c(O)c1Cl.
What is the InChIKey of 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one?
The InChIKey is KRXXAFFGEDEUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO7/c1-14-11-17(29)16-13-26(9-10-28,15-7-5-4-6-8-15)34-25(16)20(14)23(30)21-18(32-2)12-19(33-3)22(27)24(21)31/h4-8,12,14,16,28,31H,9-11,13H2,1-3H3.
What are the key properties of 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one?
7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one has a molecular weight of 486.95 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 123934121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).