(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate

C24H23BrO4 — CID 10813628

IUPAC(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
SMILESCC(C)C(Oc1ccc(Br)cc1)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H23BrO4/c1-17(2)23(29-21-13-11-19(25)12-14-21)24(26)27-16-18-7-6-10-22(15-18)28-20-8-4-3-5-9-20/h3-15,17,23H,16H2,1-2H3
InChIKeyVWZUXVUKJAEWFQ-UHFFFAOYSA-N
MW455.35 g/mol
LogP6.39
Rot. Bonds8

About (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate

(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate (PubChem CID 10813628) has the molecular formula C24H23BrO4 and a molecular weight of 455.35 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
PubChem CID10813628
Molecular FormulaC24H23BrO4
Molecular Weight455.35 g/mol
Exact Mass454.08
IUPAC Name(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
SMILESCC(C)C(Oc1ccc(Br)cc1)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H23BrO4/c1-17(2)23(29-21-13-11-19(25)12-14-21)24(26)27-16-18-7-6-10-22(15-18)28-20-8-4-3-5-9-20/h3-15,17,23H,16H2,1-2H3
InChIKeyVWZUXVUKJAEWFQ-UHFFFAOYSA-N
XLogP6.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
CID 12895331
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
1-bromo-3-[(3-phenoxyphenyl)methoxymethyl]benzene
CID 67395522
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate
CID 70568669
(3-phenoxyphenyl)methyl N-(1-phenylethyl)-N-propan-2-ylcarbamate
CID 21125417
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate
CID 12895330
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 2-(4-bromophenoxy)-3-methylbutanoate?
The IUPAC name of (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate (CID 10813628) is (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate is CC(C)C(Oc1ccc(Br)cc1)C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate?
The InChIKey is VWZUXVUKJAEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrO4/c1-17(2)23(29-21-13-11-19(25)12-14-21)24(26)27-16-18-7-6-10-22(15-18)28-20-8-4-3-5-9-20/h3-15,17,23H,16H2,1-2H3.
What are the key properties of (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate?
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate has a molecular weight of 455.35 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate is sourced from PubChem (CID 10813628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).