(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate

C16H14O2 — CID 131878214

IUPAC(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
SMILES[2H]c1c([2H])c([2H])c(COC(=O)C=Cc2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/i2D,5D,6D,9D,10D
InChIKeyNGHOLYJTSCBCGC-OUHXUHDZSA-N
MW243.32 g/mol
LogP3.44
Rot. Bonds4

About (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate

(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate (PubChem CID 131878214) has the molecular formula C16H14O2 and a molecular weight of 243.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
PubChem CID131878214
Molecular FormulaC16H14O2
Molecular Weight243.32 g/mol
Exact Mass243.13
IUPAC Name(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
SMILES[2H]c1c([2H])c([2H])c(COC(=O)C=Cc2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/i2D,5D,6D,9D,10D
InChIKeyNGHOLYJTSCBCGC-OUHXUHDZSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131667625
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
[2-[4-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-phenylprop-2-enoate
CID 23251865
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
dibenzyl 2-(2-phenylethenyl)but-2-enedioate
CID 174770174
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
amino 3-phenylprop-2-enoate
CID 67189797

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate (CID 131878214) is (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate is [2H]c1c([2H])c([2H])c(COC(=O)C=Cc2ccccc2)c([2H])c1[2H].
What is the InChIKey of (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate?
The InChIKey is NGHOLYJTSCBCGC-OUHXUHDZSA-N. The full InChI is InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/i2D,5D,6D,9D,10D.
What are the key properties of (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate?
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate has a molecular weight of 243.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 131878214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).