(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate

C18H18O3 — CID 91740752

IUPAC(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-3-14(2)18(19)20-13-15-8-7-11-17(12-15)21-16-9-5-4-6-10-16/h3-12H,13H2,1-2H3/b14-3+
InChIKeyPTDIDLMUDYYUQZ-LZWSPWQCSA-N
MW282.34 g/mol
LogP4.49
Rot. Bonds5

About (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate

(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate (PubChem CID 91740752) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
PubChem CID91740752
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-3-14(2)18(19)20-13-15-8-7-11-17(12-15)21-16-9-5-4-6-10-16/h3-12H,13H2,1-2H3/b14-3+
InChIKeyPTDIDLMUDYYUQZ-LZWSPWQCSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(3-naphthalen-2-yloxyphenyl)methyl 2-methylprop-2-enoate
CID 142524657
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
CID 13305232
(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
CID 12895331
1-(but-1-en-2-yloxymethyl)-3-phenoxybenzene
CID 21281086
phenylmethoxycarbonyl 2-methylbut-2-enoate
CID 174154579
(3-phenoxyphenyl)methyl 2-(2-methoxyprop-1-enyl)-3-methylcyclopropane-1-carboxylate
CID 70559134
1-[(E)-but-2-enyl]-3-phenoxybenzene
CID 23463492
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate?
The IUPAC name of (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate (CID 91740752) is (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate?
The InChIKey is PTDIDLMUDYYUQZ-LZWSPWQCSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-14(2)18(19)20-13-15-8-7-11-17(12-15)21-16-9-5-4-6-10-16/h3-12H,13H2,1-2H3/b14-3+.
What are the key properties of (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate?
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate has a molecular weight of 282.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91740752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).