3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid

C27H26Cl2O5 — CID 58753703

IUPAC3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2cc(Cl)c(Cl)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C27H26Cl2O5/c1-17-14-21(10-8-19(17)9-11-26(30)31)33-13-12-18(2)34-25-16-24(29)23(28)15-22(25)27(32)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,30,31)/t18-/m1/s1
InChIKeyYZEVXZXXDHYOLN-GOSISDBHSA-N
MW501.41 g/mol
LogP6.79
Rot. Bonds11

About 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid (PubChem CID 58753703) has the molecular formula C27H26Cl2O5 and a molecular weight of 501.41 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
PubChem CID58753703
Molecular FormulaC27H26Cl2O5
Molecular Weight501.41 g/mol
Exact Mass500.12
IUPAC Name3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2cc(Cl)c(Cl)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C27H26Cl2O5/c1-17-14-21(10-8-19(17)9-11-26(30)31)33-13-12-18(2)34-25-16-24(29)23(28)15-22(25)27(32)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,30,31)/t18-/m1/s1
InChIKeyYZEVXZXXDHYOLN-GOSISDBHSA-N
XLogP6.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[2-methyl-4-[(3R)-3-quinolin-8-yloxybutoxy]phenyl]propanoic acid
CID 58753891
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
CID 91271731
[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
CID 143007374
2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
CID 11306290
2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid
CID 143007335

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid (CID 58753703) is 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCC[C@@H](C)Oc2cc(Cl)c(Cl)cc2C(=O)c2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is YZEVXZXXDHYOLN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26Cl2O5/c1-17-14-21(10-8-19(17)9-11-26(30)31)33-13-12-18(2)34-25-16-24(29)23(28)15-22(25)27(32)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 501.41 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58753703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).