2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one

C18H18O5 — CID 10914018

IUPAC2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
SMILESCOc1cc(OC)c2c(c1)OC(O)(Cc1ccccc1)CC2=O
InChIInChI=1S/C18H18O5/c1-21-13-8-15(22-2)17-14(19)11-18(20,23-16(17)9-13)10-12-6-4-3-5-7-12/h3-9,20H,10-11H2,1-2H3
InChIKeyANVJZXRKBUCXDZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.60
Rot. Bonds4

About 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one

2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one (PubChem CID 10914018) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one.

Molecular Properties

Compound Name2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
PubChem CID10914018
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
SMILESCOc1cc(OC)c2c(c1)OC(O)(Cc1ccccc1)CC2=O
InChIInChI=1S/C18H18O5/c1-21-13-8-15(22-2)17-14(19)11-18(20,23-16(17)9-13)10-12-6-4-3-5-7-12/h3-9,20H,10-11H2,1-2H3
InChIKeyANVJZXRKBUCXDZ-UHFFFAOYSA-N
XLogP2.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one?
The IUPAC name of 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one (CID 10914018) is 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one.
What is the SMILES notation for 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one?
The canonical SMILES for 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one is COc1cc(OC)c2c(c1)OC(O)(Cc1ccccc1)CC2=O.
What is the InChIKey of 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one?
The InChIKey is ANVJZXRKBUCXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-13-8-15(22-2)17-14(19)11-18(20,23-16(17)9-13)10-12-6-4-3-5-7-12/h3-9,20H,10-11H2,1-2H3.
What are the key properties of 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one?
2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one has a molecular weight of 314.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one is sourced from PubChem (CID 10914018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).