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

C26H25FO3 — CID 12895330

IUPAC(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate
SMILESCC(C)C(/C=C/c1cccc(F)c1)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H25FO3/c1-19(2)25(15-14-20-8-6-10-22(27)16-20)26(28)29-18-21-9-7-13-24(17-21)30-23-11-4-3-5-12-23/h3-17,19,25H,18H2,1-2H3/b15-14+
InChIKeyBUQBASJTYQCJSC-CCEZHUSRSA-N
MW404.48 g/mol
LogP6.65
Rot. Bonds8

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

(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate (PubChem CID 12895330) has the molecular formula C26H25FO3 and a molecular weight of 404.48 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate
PubChem CID12895330
Molecular FormulaC26H25FO3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate
SMILESCC(C)C(/C=C/c1cccc(F)c1)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H25FO3/c1-19(2)25(15-14-20-8-6-10-22(27)16-20)26(28)29-18-21-9-7-13-24(17-21)30-23-11-4-3-5-12-23/h3-17,19,25H,18H2,1-2H3/b15-14+
InChIKeyBUQBASJTYQCJSC-CCEZHUSRSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
CID 12895331
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
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(3-phenoxyphenyl)methyl 3-fluoro-4-phenylbut-3-enoate
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CID 70568669
(3-phenoxyphenyl)methyl N-methylcarbamate
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(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate
CID 20571394
(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
CID 154979450
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
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1-[(Z,2S)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
CID 6603738
(E)-3-(3-fluorophenyl)-N-phenylmethoxyprop-2-enamide
CID 32577096

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate?
The IUPAC name of (3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate (CID 12895330) is (3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate?
The canonical SMILES for (3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate is CC(C)C(/C=C/c1cccc(F)c1)C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate?
The InChIKey is BUQBASJTYQCJSC-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H25FO3/c1-19(2)25(15-14-20-8-6-10-22(27)16-20)26(28)29-18-21-9-7-13-24(17-21)30-23-11-4-3-5-12-23/h3-17,19,25H,18H2,1-2H3/b15-14+.
What are the key properties of (3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate?
(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate has a molecular weight of 404.48 g/mol, XLogP of 6.65, 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)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 12895330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).