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

C29H26O4 — CID 59132673

IUPAC3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccccc1C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C29H26O4/c1-21-8-5-6-13-27(21)28(19-29(30)31)23-14-16-24(17-15-23)32-20-22-9-7-12-26(18-22)33-25-10-3-2-4-11-25/h2-18,28H,19-20H2,1H3,(H,30,31)
InChIKeyBRMMRUDKYGWMNA-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.97
Rot. Bonds9

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

3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid (PubChem CID 59132673) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
PubChem CID59132673
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccccc1C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C29H26O4/c1-21-8-5-6-13-27(21)28(19-29(30)31)23-14-16-24(17-15-23)32-20-22-9-7-12-26(18-22)33-25-10-3-2-4-11-25/h2-18,28H,19-20H2,1H3,(H,30,31)
InChIKeyBRMMRUDKYGWMNA-UHFFFAOYSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid
CID 70639123
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
CID 143106387
(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 59132784
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
4-(2-methylphenyl)-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 10619423
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7096835
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid (CID 59132673) is 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid is Cc1ccccc1C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is BRMMRUDKYGWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4/c1-21-8-5-6-13-27(21)28(19-29(30)31)23-14-16-24(17-15-23)32-20-22-9-7-12-26(18-22)33-25-10-3-2-4-11-25/h2-18,28H,19-20H2,1H3,(H,30,31).
What are the key properties of 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 438.52 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59132673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).