2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid

C26H26O5 — CID 54097667

IUPAC2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid
SMILESCC(C)COC(=O)c1ccc(C(Cc2cccc(Oc3ccccc3)c2)C(=O)O)cc1
InChIInChI=1S/C26H26O5/c1-18(2)17-30-26(29)21-13-11-20(12-14-21)24(25(27)28)16-19-7-6-10-23(15-19)31-22-8-4-3-5-9-22/h3-15,18,24H,16-17H2,1-2H3,(H,27,28)
InChIKeyMYGVJNKVRSQLRW-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.70
Rot. Bonds9

About 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid

2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 54097667) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid
PubChem CID54097667
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid
SMILESCC(C)COC(=O)c1ccc(C(Cc2cccc(Oc3ccccc3)c2)C(=O)O)cc1
InChIInChI=1S/C26H26O5/c1-18(2)17-30-26(29)21-13-11-20(12-14-21)24(25(27)28)16-19-7-6-10-23(15-19)31-22-8-4-3-5-9-22/h3-15,18,24H,16-17H2,1-2H3,(H,27,28)
InChIKeyMYGVJNKVRSQLRW-UHFFFAOYSA-N
XLogP5.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953697
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687022
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid (CID 54097667) is 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid is CC(C)COC(=O)c1ccc(C(Cc2cccc(Oc3ccccc3)c2)C(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid?
The InChIKey is MYGVJNKVRSQLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-18(2)17-30-26(29)21-13-11-20(12-14-21)24(25(27)28)16-19-7-6-10-23(15-19)31-22-8-4-3-5-9-22/h3-15,18,24H,16-17H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid?
2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 54097667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).