1-phenylethyl prop-2-enoate

C22H24O4 — CID 175321764

IUPAC1-phenylethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccccc1.C=CC(=O)OC(C)c1ccccc1
InChIInChI=1S/2C11H12O2/c2*1-3-11(12)13-9(2)10-7-5-4-6-8-10/h2*3-9H,1H2,2H3
InChIKeyNVEHJGYTVUAEFT-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.95
Rot. Bonds6

About 1-phenylethyl prop-2-enoate

1-phenylethyl prop-2-enoate (PubChem CID 175321764) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-phenylethyl prop-2-enoate.

Molecular Properties

Compound Name1-phenylethyl prop-2-enoate
PubChem CID175321764
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name1-phenylethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccccc1.C=CC(=O)OC(C)c1ccccc1
InChIInChI=1S/2C11H12O2/c2*1-3-11(12)13-9(2)10-7-5-4-6-8-10/h2*3-9H,1H2,2H3
InChIKeyNVEHJGYTVUAEFT-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
1-[4-[4-(1-prop-2-enoyloxyethyl)phenoxy]carbonyloxyphenyl]ethyl prop-2-enoate
CID 139655481
1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
CID 156761876
ethenyl 1-phenylethyl carbonate
CID 11008749
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[methoxy(phenyl)methyl] prop-2-enoate;prop-2-enoic acid
CID 159520635
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
1-[2-(methylamino)phenyl]ethyl prop-2-enoate
CID 70261279
1-phenylethyl N-prop-2-enylcarbamate
CID 67912904
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl prop-2-enoate?
The IUPAC name of 1-phenylethyl prop-2-enoate (CID 175321764) is 1-phenylethyl prop-2-enoate.
What is the SMILES notation for 1-phenylethyl prop-2-enoate?
The canonical SMILES for 1-phenylethyl prop-2-enoate is C=CC(=O)OC(C)c1ccccc1.C=CC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl prop-2-enoate?
The InChIKey is NVEHJGYTVUAEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O2/c2*1-3-11(12)13-9(2)10-7-5-4-6-8-10/h2*3-9H,1H2,2H3.
What are the key properties of 1-phenylethyl prop-2-enoate?
1-phenylethyl prop-2-enoate has a molecular weight of 352.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl prop-2-enoate is sourced from PubChem (CID 175321764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).