methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate

C21H20O2 — CID 101348602

IUPACmethyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate
SMILESCOC(=O)[C@@H](/C=C/c1ccccc1)[C@H]1C=Cc2ccccc2C1
InChIInChI=1S/C21H20O2/c1-23-21(22)20(14-11-16-7-3-2-4-8-16)19-13-12-17-9-5-6-10-18(17)15-19/h2-14,19-20H,15H2,1H3/b14-11+/t19-,20-/m0/s1
InChIKeyDTXKYRQDWVJVSG-MKIFFDSSSA-N
MW304.39 g/mol
LogP4.37
Rot. Bonds4

About methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate

methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate (PubChem CID 101348602) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate
PubChem CID101348602
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Namemethyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate
SMILESCOC(=O)[C@@H](/C=C/c1ccccc1)[C@H]1C=Cc2ccccc2C1
InChIInChI=1S/C21H20O2/c1-23-21(22)20(14-11-16-7-3-2-4-8-16)19-13-12-17-9-5-6-10-18(17)15-19/h2-14,19-20H,15H2,1H3/b14-11+/t19-,20-/m0/s1
InChIKeyDTXKYRQDWVJVSG-MKIFFDSSSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate?
The IUPAC name of methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate (CID 101348602) is methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate is COC(=O)[C@@H](/C=C/c1ccccc1)[C@H]1C=Cc2ccccc2C1.
What is the InChIKey of methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate?
The InChIKey is DTXKYRQDWVJVSG-MKIFFDSSSA-N. The full InChI is InChI=1S/C21H20O2/c1-23-21(22)20(14-11-16-7-3-2-4-8-16)19-13-12-17-9-5-6-10-18(17)15-19/h2-14,19-20H,15H2,1H3/b14-11+/t19-,20-/m0/s1.
What are the key properties of methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate?
methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate has a molecular weight of 304.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-[(2R)-1,2-dihydronaphthalen-2-yl]-4-phenylbut-3-enoate is sourced from PubChem (CID 101348602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).