2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid

C23H26O5 — CID 155520441

IUPAC2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
SMILESCOc1cc(CCc2ccccc2)c(C(=O)O)c(OC(C)=O)c1CC=C(C)C
InChIInChI=1S/C23H26O5/c1-15(2)10-13-19-20(27-4)14-18(12-11-17-8-6-5-7-9-17)21(23(25)26)22(19)28-16(3)24/h5-10,14H,11-13H2,1-4H3,(H,25,26)
InChIKeyXXYFVVJMKWQJBK-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.61
Rot. Bonds8

About 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid

2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid (PubChem CID 155520441) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
PubChem CID155520441
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
SMILESCOc1cc(CCc2ccccc2)c(C(=O)O)c(OC(C)=O)c1CC=C(C)C
InChIInChI=1S/C23H26O5/c1-15(2)10-13-19-20(27-4)14-18(12-11-17-8-6-5-7-9-17)21(23(25)26)22(19)28-16(3)24/h5-10,14H,11-13H2,1-4H3,(H,25,26)
InChIKeyXXYFVVJMKWQJBK-UHFFFAOYSA-N
XLogP4.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid?
The IUPAC name of 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid (CID 155520441) is 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid?
The canonical SMILES for 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid is COc1cc(CCc2ccccc2)c(C(=O)O)c(OC(C)=O)c1CC=C(C)C.
What is the InChIKey of 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid?
The InChIKey is XXYFVVJMKWQJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-15(2)10-13-19-20(27-4)14-18(12-11-17-8-6-5-7-9-17)21(23(25)26)22(19)28-16(3)24/h5-10,14H,11-13H2,1-4H3,(H,25,26).
What are the key properties of 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid?
2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 155520441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).