methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate

C21H20O3 — CID 101348607

IUPACmethyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate
SMILESCOC(=O)[C@H](/C=C/c1ccccc1)[C@H]1CC(=O)c2ccccc2C1
InChIInChI=1S/C21H20O3/c1-24-21(23)19(12-11-15-7-3-2-4-8-15)17-13-16-9-5-6-10-18(16)20(22)14-17/h2-12,17,19H,13-14H2,1H3/b12-11+/t17-,19-/m1/s1
InChIKeyDYOMKETURTVCSK-FEFOKTNTSA-N
MW320.39 g/mol
LogP3.93
Rot. Bonds4

About methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate

methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate (PubChem CID 101348607) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate
PubChem CID101348607
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Namemethyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate
SMILESCOC(=O)[C@H](/C=C/c1ccccc1)[C@H]1CC(=O)c2ccccc2C1
InChIInChI=1S/C21H20O3/c1-24-21(23)19(12-11-15-7-3-2-4-8-15)17-13-16-9-5-6-10-18(16)20(22)14-17/h2-12,17,19H,13-14H2,1H3/b12-11+/t17-,19-/m1/s1
InChIKeyDYOMKETURTVCSK-FEFOKTNTSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate
CID 101348602
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
methyl (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 124706120
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
(2R)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-2,3-dihydroinden-1-one
CID 102033544
methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
CID 68500952
(E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
CID 143859056
prop-2-enyl 2-(methylamino)-4-phenylbut-3-enoate
CID 67624373
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate?
The IUPAC name of methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate (CID 101348607) is methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate is COC(=O)[C@H](/C=C/c1ccccc1)[C@H]1CC(=O)c2ccccc2C1.
What is the InChIKey of methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate?
The InChIKey is DYOMKETURTVCSK-FEFOKTNTSA-N. The full InChI is InChI=1S/C21H20O3/c1-24-21(23)19(12-11-15-7-3-2-4-8-15)17-13-16-9-5-6-10-18(16)20(22)14-17/h2-12,17,19H,13-14H2,1H3/b12-11+/t17-,19-/m1/s1.
What are the key properties of methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate?
methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate has a molecular weight of 320.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate is sourced from PubChem (CID 101348607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).