2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid

C18H14O5 — CID 54536962

IUPAC2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid
SMILESCc1ccc(C(=O)C=CC(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H14O5/c1-12-6-8-13(9-7-12)15(19)10-11-17(20)23-16-5-3-2-4-14(16)18(21)22/h2-11H,1H3,(H,21,22)
InChIKeyZALWGZBIMBEXDD-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.04
Rot. Bonds5

About 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid

2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid (PubChem CID 54536962) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid
PubChem CID54536962
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid
SMILESCc1ccc(C(=O)C=CC(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H14O5/c1-12-6-8-13(9-7-12)15(19)10-11-17(20)23-16-5-3-2-4-14(16)18(21)22/h2-11H,1H3,(H,21,22)
InChIKeyZALWGZBIMBEXDD-UHFFFAOYSA-N
XLogP3.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
phthalic acid;toluene
CID 174855044
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
(2E,4E)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 1236722
(2E,4Z)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 51661966
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120
bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
CID 175019361
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300
3-but-2-enoyloxyphthalic acid
CID 141345984
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid?
The IUPAC name of 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid (CID 54536962) is 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid is Cc1ccc(C(=O)C=CC(=O)Oc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid?
The InChIKey is ZALWGZBIMBEXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-12-6-8-13(9-7-12)15(19)10-11-17(20)23-16-5-3-2-4-14(16)18(21)22/h2-11H,1H3,(H,21,22).
What are the key properties of 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid?
2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 54536962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).