(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate

C27H28O3 — CID 12895331

IUPAC(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
SMILESC/C(=C\c1ccccc1)C(C(=O)OCc1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C27H28O3/c1-20(2)26(21(3)17-22-11-6-4-7-12-22)27(28)29-19-23-13-10-16-25(18-23)30-24-14-8-5-9-15-24/h4-18,20,26H,19H2,1-3H3/b21-17+
InChIKeyJXWBWEIKDRNTCB-HEHNFIMWSA-N
MW400.52 g/mol
LogP6.90
Rot. Bonds8

About (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate

(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate (PubChem CID 12895331) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
PubChem CID12895331
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
SMILESC/C(=C\c1ccccc1)C(C(=O)OCc1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C27H28O3/c1-20(2)26(21(3)17-22-11-6-4-7-12-22)27(28)29-19-23-13-10-16-25(18-23)30-24-14-8-5-9-15-24/h4-18,20,26H,19H2,1-3H3/b21-17+
InChIKeyJXWBWEIKDRNTCB-HEHNFIMWSA-N
XLogP6.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate
CID 12895330
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
(3-phenoxyphenyl)methyl 3-fluoro-4-phenylbut-3-enoate
CID 54525340
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628
(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate
CID 70568669
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
(3-phenoxyphenyl)methyl N-(1-phenylethyl)-N-propan-2-ylcarbamate
CID 21125417
(3-phenoxyphenyl)methyl 2-(2-methoxyprop-1-enyl)-3-methylcyclopropane-1-carboxylate
CID 70559134
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate?
The IUPAC name of (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate (CID 12895331) is (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate?
The canonical SMILES for (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate is C/C(=C\c1ccccc1)C(C(=O)OCc1cccc(Oc2ccccc2)c1)C(C)C.
What is the InChIKey of (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate?
The InChIKey is JXWBWEIKDRNTCB-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H28O3/c1-20(2)26(21(3)17-22-11-6-4-7-12-22)27(28)29-19-23-13-10-16-25(18-23)30-24-14-8-5-9-15-24/h4-18,20,26H,19H2,1-3H3/b21-17+.
What are the key properties of (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate?
(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate has a molecular weight of 400.52 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 12895331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).