(3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one

C18H14N2O2 — CID 134846922

IUPAC(3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](n2ccnc2)c2ccccc21
InChIInChI=1S/C18H14N2O2/c21-18-15-9-5-4-8-14(15)16(20-11-10-19-12-20)17(22-18)13-6-2-1-3-7-13/h1-12,16-17H/t16-,17-/m0/s1
InChIKeyRKNVYNWJFIQLGP-IRXDYDNUSA-N
MW290.32 g/mol
LogP3.38
Rot. Bonds2

About (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one

(3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 134846922) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID134846922
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](n2ccnc2)c2ccccc21
InChIInChI=1S/C18H14N2O2/c21-18-15-9-5-4-8-14(15)16(20-11-10-19-12-20)17(22-18)13-6-2-1-3-7-13/h1-12,16-17H/t16-,17-/m0/s1
InChIKeyRKNVYNWJFIQLGP-IRXDYDNUSA-N
XLogP3.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,3-dimethyl-1-oxo-isochroman-4-yl)-3H-imidazole-4-carboxylic acid ethyl ester
CID 16752765
(2-Imidazol-1-yl-1-phenyl-ethyl) 4-phenylbenzoate
CID 57379485
[1-(4-Fluorophenyl)-2-imidazol-1-yl-ethyl] 4-phenylbenzoate
CID 57379486
[(1S)-2-imidazol-1-yl-1-phenylethyl] 4-phenylbenzoate
CID 71816534
[(1R)-2-imidazol-1-yl-1-phenylethyl] 4-phenylbenzoate
CID 73353438
[(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate
CID 127030434
1-[2-Benzoyloxy-2(2-naphthyl)ethyl]imidazole
CID 12698969
2-Naphthalenecarboxylic acid, 5,6-dihydro-7-(1H-imidazol-1-yl)-, ethyl ester
CID 3021566
(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
CID 131953503
[2-Imidazol-1-yl-1-(4-phenylphenyl)ethyl] 4-phenylbenzoate
CID 127030435
[(1R)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate
CID 127034579
2-Imidazol-1-ylethyl 4-phenylbenzoate
CID 7997127

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one (CID 134846922) is (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one is O=C1O[C@@H](c2ccccc2)[C@@H](n2ccnc2)c2ccccc21.
What is the InChIKey of (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is RKNVYNWJFIQLGP-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-18-15-9-5-4-8-14(15)16(20-11-10-19-12-20)17(22-18)13-6-2-1-3-7-13/h1-12,16-17H/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one?
(3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 290.32 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 134846922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).