2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid

C23H28O6 — CID 57126920

IUPAC2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
SMILESCCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc(C(=O)CC)c1O
InChIInChI=1S/C23H28O6/c1-3-6-19-21(12-11-18(23(19)27)20(24)4-2)29-14-5-13-28-17-9-7-16(8-10-17)15-22(25)26/h7-12,27H,3-6,13-15H2,1-2H3,(H,25,26)
InChIKeyTZHNBPBBKFUPNS-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.41
Rot. Bonds12

About 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid

2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid (PubChem CID 57126920) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
PubChem CID57126920
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
SMILESCCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc(C(=O)CC)c1O
InChIInChI=1S/C23H28O6/c1-3-6-19-21(12-11-18(23(19)27)20(24)4-2)29-14-5-13-28-17-9-7-16(8-10-17)15-22(25)26/h7-12,27H,3-6,13-15H2,1-2H3,(H,25,26)
InChIKeyTZHNBPBBKFUPNS-UHFFFAOYSA-N
XLogP4.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone
CID 154078000
2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
CID 10004390
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
CID 143505333
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid (CID 57126920) is 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid is CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc(C(=O)CC)c1O.
What is the InChIKey of 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid?
The InChIKey is TZHNBPBBKFUPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-3-6-19-21(12-11-18(23(19)27)20(24)4-2)29-14-5-13-28-17-9-7-16(8-10-17)15-22(25)26/h7-12,27H,3-6,13-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid?
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid has a molecular weight of 400.47 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid is sourced from PubChem (CID 57126920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).