2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid

C26H33ClO5 — CID 54396144

IUPAC2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid
SMILESCCCCC(=O)c1ccc(OCCCc2ccc(C(C)C(=O)O)cc2Cl)c(CCC)c1O
InChIInChI=1S/C26H33ClO5/c1-4-6-10-23(28)20-13-14-24(21(8-5-2)25(20)29)32-15-7-9-18-11-12-19(16-22(18)27)17(3)26(30)31/h11-14,16-17,29H,4-10,15H2,1-3H3,(H,30,31)
InChIKeyVKBWUIFOILSQAL-UHFFFAOYSA-N
MW461.00 g/mol
LogP6.57
Rot. Bonds13

About 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid

2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid (PubChem CID 54396144) has the molecular formula C26H33ClO5 and a molecular weight of 461.00 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid
PubChem CID54396144
Molecular FormulaC26H33ClO5
Molecular Weight461.00 g/mol
Exact Mass460.20
IUPAC Name2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid
SMILESCCCCC(=O)c1ccc(OCCCc2ccc(C(C)C(=O)O)cc2Cl)c(CCC)c1O
InChIInChI=1S/C26H33ClO5/c1-4-6-10-23(28)20-13-14-24(21(8-5-2)25(20)29)32-15-7-9-18-11-12-19(16-22(18)27)17(3)26(30)31/h11-14,16-17,29H,4-10,15H2,1-3H3,(H,30,31)
InChIKeyVKBWUIFOILSQAL-UHFFFAOYSA-N
XLogP6.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 51057189
4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid
CID 14986432
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
CID 57148045
1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone
CID 154078000
2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid
CID 135706037
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid
CID 67864173
1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid (CID 54396144) is 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid is CCCCC(=O)c1ccc(OCCCc2ccc(C(C)C(=O)O)cc2Cl)c(CCC)c1O.
What is the InChIKey of 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid?
The InChIKey is VKBWUIFOILSQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClO5/c1-4-6-10-23(28)20-13-14-24(21(8-5-2)25(20)29)32-15-7-9-18-11-12-19(16-22(18)27)17(3)26(30)31/h11-14,16-17,29H,4-10,15H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid?
2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid has a molecular weight of 461.00 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid is sourced from PubChem (CID 54396144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).