[4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate

C23H28O4 — CID 142885291

IUPAC[4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate
SMILESCC/C=C/c1ccc(OC(=O)C(C)c2ccc(CC(C)O)cc2)c(OC)c1
InChIInChI=1S/C23H28O4/c1-5-6-7-18-10-13-21(22(15-18)26-4)27-23(25)17(3)20-11-8-19(9-12-20)14-16(2)24/h6-13,15-17,24H,5,14H2,1-4H3/b7-6+
InChIKeyVECCJNPEPVCCHZ-VOTSOKGWSA-N
MW368.47 g/mol
LogP4.75
Rot. Bonds8

About [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate

[4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate (PubChem CID 142885291) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate.

Molecular Properties

Compound Name[4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate
PubChem CID142885291
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate
SMILESCC/C=C/c1ccc(OC(=O)C(C)c2ccc(CC(C)O)cc2)c(OC)c1
InChIInChI=1S/C23H28O4/c1-5-6-7-18-10-13-21(22(15-18)26-4)27-23(25)17(3)20-11-8-19(9-12-20)14-16(2)24/h6-13,15-17,24H,5,14H2,1-4H3/b7-6+
InChIKeyVECCJNPEPVCCHZ-VOTSOKGWSA-N
XLogP4.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate?
The IUPAC name of [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate (CID 142885291) is [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate.
What is the SMILES notation for [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate?
The canonical SMILES for [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate is CC/C=C/c1ccc(OC(=O)C(C)c2ccc(CC(C)O)cc2)c(OC)c1.
What is the InChIKey of [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate?
The InChIKey is VECCJNPEPVCCHZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-6-7-18-10-13-21(22(15-18)26-4)27-23(25)17(3)20-11-8-19(9-12-20)14-16(2)24/h6-13,15-17,24H,5,14H2,1-4H3/b7-6+.
What are the key properties of [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate?
[4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate has a molecular weight of 368.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate is sourced from PubChem (CID 142885291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).