3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

C24H23ClO4 — CID 143106406

IUPAC3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCOc1cc(Cl)ccc1-c1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C24H23ClO4/c1-2-28-23-15-20(25)10-13-22(23)19-8-3-18(4-9-19)16-29-21-11-5-17(6-12-21)7-14-24(26)27/h3-6,8-13,15H,2,7,14,16H2,1H3,(H,26,27)
InChIKeyNBUWUYUWUOQENU-UHFFFAOYSA-N
MW410.90 g/mol
LogP6.00
Rot. Bonds9

About 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 143106406) has the molecular formula C24H23ClO4 and a molecular weight of 410.90 g/mol. Its IUPAC name is 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID143106406
Molecular FormulaC24H23ClO4
Molecular Weight410.90 g/mol
Exact Mass410.13
IUPAC Name3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCOc1cc(Cl)ccc1-c1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C24H23ClO4/c1-2-28-23-15-20(25)10-13-22(23)19-8-3-18(4-9-19)16-29-21-11-5-17(6-12-21)7-14-24(26)27/h3-6,8-13,15H,2,7,14,16H2,1H3,(H,26,27)
InChIKeyNBUWUYUWUOQENU-UHFFFAOYSA-N
XLogP6.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
2-ethoxy-4-methoxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]benzene
CID 170021293
2,4-diethoxy-1-(4-phenylmethoxyphenyl)benzene
CID 54039072
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630
4-chloro-2-(4-phenylmethoxyphenyl)benzoic acid
CID 53228734
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
3-[4-(4-chloro-2-fluorophenyl)phenoxy]propanoic acid
CID 171854743
4-[4-(4-chloro-2-methylphenyl)phenyl]butanoic acid
CID 21437966
2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516053

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 143106406) is 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is CCOc1cc(Cl)ccc1-c1ccc(COc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is NBUWUYUWUOQENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO4/c1-2-28-23-15-20(25)10-13-22(23)19-8-3-18(4-9-19)16-29-21-11-5-17(6-12-21)7-14-24(26)27/h3-6,8-13,15H,2,7,14,16H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 410.90 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143106406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).