2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate

C21H18O2 — CID 138558211

IUPAC2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2c1)OCCc1ccccc1
InChIInChI=1S/C21H18O2/c22-21(23-15-14-17-6-2-1-3-7-17)13-11-18-10-12-19-8-4-5-9-20(19)16-18/h1-13,16H,14-15H2/b13-11+
InChIKeyBQKWDADVMSRCDJ-ACCUITESSA-N
MW302.37 g/mol
LogP4.64
Rot. Bonds5

About 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate

2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate (PubChem CID 138558211) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
PubChem CID138558211
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2c1)OCCc1ccccc1
InChIInChI=1S/C21H18O2/c22-21(23-15-14-17-6-2-1-3-7-17)13-11-18-10-12-19-8-4-5-9-20(19)16-18/h1-13,16H,14-15H2/b13-11+
InChIKeyBQKWDADVMSRCDJ-ACCUITESSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.64
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-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate
CID 75164827
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948
2-phenylethyl (E)-but-2-enoate
CID 5354304
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
furan-2-ylmethyl 3-naphthalen-2-ylprop-2-enoate
CID 801603
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-phenylethyl 4-phenylbut-2-enoate
CID 151426246
2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 102321719
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate?
The IUPAC name of 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate (CID 138558211) is 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2c1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate?
The InChIKey is BQKWDADVMSRCDJ-ACCUITESSA-N. The full InChI is InChI=1S/C21H18O2/c22-21(23-15-14-17-6-2-1-3-7-17)13-11-18-10-12-19-8-4-5-9-20(19)16-18/h1-13,16H,14-15H2/b13-11+.
What are the key properties of 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate?
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate has a molecular weight of 302.37 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate is sourced from PubChem (CID 138558211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).