4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one

C18H20O3 — CID 54691083

IUPAC4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCC2
InChIInChI=1S/C18H20O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13,19H,2,6-7,10-11H2,1H3
InChIKeyNDZGQQWWTOUSKJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.77
Rot. Bonds3

About 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one

4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one (PubChem CID 54691083) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one
PubChem CID54691083
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCC2
InChIInChI=1S/C18H20O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13,19H,2,6-7,10-11H2,1H3
InChIKeyNDZGQQWWTOUSKJ-UHFFFAOYSA-N
XLogP3.77
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one (CID 54691083) is 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one is CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCC2.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one?
The InChIKey is NDZGQQWWTOUSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13,19H,2,6-7,10-11H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one?
4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one has a molecular weight of 284.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one is sourced from PubChem (CID 54691083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).