4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid

C18H16O6 — CID 90083122

IUPAC4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
SMILESO=C(O)c1ccc(OC/C=C\COc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H16O6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h1-10H,11-12H2,(H,19,20)(H,21,22)/b2-1-
InChIKeyWQKWYOVJFBRTKH-UPHRSURJSA-N
MW328.32 g/mol
LogP3.10
Rot. Bonds8

About 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid

4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid (PubChem CID 90083122) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
PubChem CID90083122
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
SMILESO=C(O)c1ccc(OC/C=C\COc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H16O6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h1-10H,11-12H2,(H,19,20)(H,21,22)/b2-1-
InChIKeyWQKWYOVJFBRTKH-UPHRSURJSA-N
XLogP3.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;4-prop-2-enoxybenzoic acid
CID 174857047
4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid
CID 143958984
4-(8-hydroxy-4-methylocta-2,5-dienoxy)benzoic acid
CID 90765941
4-(fluoromethoxy)benzoic acid
CID 21180271
4-(4-aminobut-2-enoxy)benzamide
CID 77110813
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
CID 19985594
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
3-[(E)-4-hydroxybut-2-enoxy]benzoic acid
CID 165145784

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid?
The IUPAC name of 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid (CID 90083122) is 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid.
What is the SMILES notation for 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid?
The canonical SMILES for 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid is O=C(O)c1ccc(OC/C=C\COc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid?
The InChIKey is WQKWYOVJFBRTKH-UPHRSURJSA-N. The full InChI is InChI=1S/C18H16O6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h1-10H,11-12H2,(H,19,20)(H,21,22)/b2-1-.
What are the key properties of 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid?
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid is sourced from PubChem (CID 90083122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).