(4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate

C18H18O4 — CID 71774251

IUPAC(4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate
SMILESCC/C=C/c1cc(C(=O)Oc2ccc(OC)cc2)ccc1O
InChIInChI=1S/C18H18O4/c1-3-4-5-13-12-14(6-11-17(13)19)18(20)22-16-9-7-15(21-2)8-10-16/h4-12,19H,3H2,1-2H3/b5-4+
InChIKeyLTOJBAIRTIVYFS-SNAWJCMRSA-N
MW298.34 g/mol
LogP4.04
Rot. Bonds5

About (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate

(4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate (PubChem CID 71774251) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate
PubChem CID71774251
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate
SMILESCC/C=C/c1cc(C(=O)Oc2ccc(OC)cc2)ccc1O
InChIInChI=1S/C18H18O4/c1-3-4-5-13-12-14(6-11-17(13)19)18(20)22-16-9-7-15(21-2)8-10-16/h4-12,19H,3H2,1-2H3/b5-4+
InChIKeyLTOJBAIRTIVYFS-SNAWJCMRSA-N
XLogP4.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
methyl 3-(3-acetamidoprop-1-enyl)-4-hydroxybenzoate
CID 169466032
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
2-(3-hydroxyprop-1-enyl)-4-methoxyphenol
CID 169453185
2-[(E)-but-1-enyl]benzene-1,4-diol
CID 19910488
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
phenyl 4-[(E)-but-1-enyl]benzoate
CID 19373818
S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457045
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
methyl 4-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491041

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate?
The IUPAC name of (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate (CID 71774251) is (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate is CC/C=C/c1cc(C(=O)Oc2ccc(OC)cc2)ccc1O.
What is the InChIKey of (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate?
The InChIKey is LTOJBAIRTIVYFS-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-4-5-13-12-14(6-11-17(13)19)18(20)22-16-9-7-15(21-2)8-10-16/h4-12,19H,3H2,1-2H3/b5-4+.
What are the key properties of (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate?
(4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate has a molecular weight of 298.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate is sourced from PubChem (CID 71774251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).