4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one

C20H20O5 — CID 54686606

IUPAC4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one
SMILESCOc1ccccc1CCCCc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C20H20O5/c1-24-17-9-5-3-7-13(17)6-2-4-8-16-19(22)15-11-10-14(21)12-18(15)25-20(16)23/h3,5,7,9-12,21-22H,2,4,6,8H2,1H3
InChIKeyDPYHGUIDBOZDPO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.78
Rot. Bonds6

About 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one

4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one (PubChem CID 54686606) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one.

Molecular Properties

Compound Name4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one
PubChem CID54686606
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one
SMILESCOc1ccccc1CCCCc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C20H20O5/c1-24-17-9-5-3-7-13(17)6-2-4-8-16-19(22)15-11-10-14(21)12-18(15)25-20(16)23/h3,5,7,9-12,21-22H,2,4,6,8H2,1H3
InChIKeyDPYHGUIDBOZDPO-UHFFFAOYSA-N
XLogP3.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one?
The IUPAC name of 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one (CID 54686606) is 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one.
What is the SMILES notation for 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one?
The canonical SMILES for 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one is COc1ccccc1CCCCc1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one?
The InChIKey is DPYHGUIDBOZDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-24-17-9-5-3-7-13(17)6-2-4-8-16-19(22)15-11-10-14(21)12-18(15)25-20(16)23/h3,5,7,9-12,21-22H,2,4,6,8H2,1H3.
What are the key properties of 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one?
4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one has a molecular weight of 340.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one is sourced from PubChem (CID 54686606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).