2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid

C19H18O4 — CID 67756144

IUPAC2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
SMILESCCc1ccc(C=C(C)C(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H18O4/c1-3-14-8-10-15(11-9-14)12-13(2)19(22)23-17-7-5-4-6-16(17)18(20)21/h4-12H,3H2,1-2H3,(H,20,21)
InChIKeyAAFNZZJLQWDLGX-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.96
Rot. Bonds5

About 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid

2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid (PubChem CID 67756144) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
PubChem CID67756144
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
SMILESCCc1ccc(C=C(C)C(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H18O4/c1-3-14-8-10-15(11-9-14)12-13(2)19(22)23-17-7-5-4-6-16(17)18(20)21/h4-12H,3H2,1-2H3,(H,20,21)
InChIKeyAAFNZZJLQWDLGX-UHFFFAOYSA-N
XLogP3.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67755657
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67756319
2-pent-2-en-3-yloxybenzoic acid
CID 91304181
phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 174899385
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
(2-ethylphenyl) 2-methylbut-2-enoate
CID 175294734
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid?
The IUPAC name of 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid (CID 67756144) is 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid?
The canonical SMILES for 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid is CCc1ccc(C=C(C)C(=O)Oc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid?
The InChIKey is AAFNZZJLQWDLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-14-8-10-15(11-9-14)12-13(2)19(22)23-17-7-5-4-6-16(17)18(20)21/h4-12H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid?
2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 67756144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).