[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate

C19H14O4 — CID 123613741

IUPAC[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C19H14O4/c1-3-19(21)23-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)22-14(2)20/h3,6-13H,1H2,2H3
InChIKeyCQDYCHUTRALFPU-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.10
Rot. Bonds3

About [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate

[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate (PubChem CID 123613741) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
PubChem CID123613741
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C19H14O4/c1-3-19(21)23-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)22-14(2)20/h3,6-13H,1H2,2H3
InChIKeyCQDYCHUTRALFPU-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethynylphenyl) prop-2-enoate
CID 71343404
[2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605532
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605323
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605626
[4-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380
[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605590
[4-[2-[4-[2-[5-fluoro-2-prop-2-enoyloxy-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl] prop-2-enoate
CID 118605524
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate (CID 123613741) is [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate?
The InChIKey is CQDYCHUTRALFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c1-3-19(21)23-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)22-14(2)20/h3,6-13H,1H2,2H3.
What are the key properties of [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate?
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate has a molecular weight of 306.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate is sourced from PubChem (CID 123613741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).