3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one

C19H20O3 — CID 54682858

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
SMILESO=c1oc2c(c(O)c1C(c1ccccc1)C1CC1)CCCC2
InChIInChI=1S/C19H20O3/c20-18-14-8-4-5-9-15(14)22-19(21)17(18)16(13-10-11-13)12-6-2-1-3-7-12/h1-3,6-7,13,16,20H,4-5,8-11H2
InChIKeyLJOVMNAKZORNRH-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.77
Rot. Bonds3

About 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one (PubChem CID 54682858) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
PubChem CID54682858
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
SMILESO=c1oc2c(c(O)c1C(c1ccccc1)C1CC1)CCCC2
InChIInChI=1S/C19H20O3/c20-18-14-8-4-5-9-15(14)22-19(21)17(18)16(13-10-11-13)12-6-2-1-3-7-12/h1-3,6-7,13,16,20H,4-5,8-11H2
InChIKeyLJOVMNAKZORNRH-UHFFFAOYSA-N
XLogP3.77
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one (CID 54682858) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one is O=c1oc2c(c(O)c1C(c1ccccc1)C1CC1)CCCC2.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The InChIKey is LJOVMNAKZORNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c20-18-14-8-4-5-9-15(14)22-19(21)17(18)16(13-10-11-13)12-6-2-1-3-7-12/h1-3,6-7,13,16,20H,4-5,8-11H2.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one has a molecular weight of 296.37 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 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one is sourced from PubChem (CID 54682858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).