(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one

C18H19NO4 — CID 3075480

IUPAC(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESCN(C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C18H19NO4/c1-19(2)10-12-13(20)8-14(21)17-15(22)9-16(23-18(12)17)11-6-4-3-5-7-11/h3-8,16,20-21H,9-10H2,1-2H3/t16-/m0/s1
InChIKeyFUDHKVXYYNBYHN-INIZCTEOSA-N
MW313.35 g/mol
LogP2.87
Rot. Bonds3

About (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one

(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 3075480) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID3075480
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESCN(C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C18H19NO4/c1-19(2)10-12-13(20)8-14(21)17-15(22)9-16(23-18(12)17)11-6-4-3-5-7-11/h3-8,16,20-21H,9-10H2,1-2H3/t16-/m0/s1
InChIKeyFUDHKVXYYNBYHN-INIZCTEOSA-N
XLogP2.87
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S)-8-[2-(diethylamino)ethyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 3075481
5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 122415336
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
5-hydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 122581168
(2R)-5,7-dihydroxy-2-phenyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 72712218
7-amino-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 138485078
(2S)-5,7-dimethoxy-8-(methoxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162807777
(2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 163187535
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 139750919
(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 38360858
(2R)-6-[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 38360850
[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
CID 6575957

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one (CID 3075480) is (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one is CN(C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O.
What is the InChIKey of (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is FUDHKVXYYNBYHN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19(2)10-12-13(20)8-14(21)17-15(22)9-16(23-18(12)17)11-6-4-3-5-7-11/h3-8,16,20-21H,9-10H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one?
(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 313.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 3075480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).