[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate

C26H21FO2 — CID 20751934

IUPAC[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2F)cc1
InChIInChI=1S/C26H21FO2/c1-3-5-19-6-11-21(12-7-19)23-15-14-22(25(27)18-23)13-8-20-9-16-24(17-10-20)29-26(28)4-2/h4,6-7,9-12,14-18H,2-3,5H2,1H3
InChIKeyPMOCVGPIFRBODX-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.94
Rot. Bonds5

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

[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate (PubChem CID 20751934) has the molecular formula C26H21FO2 and a molecular weight of 384.45 g/mol. Its IUPAC name is [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
PubChem CID20751934
Molecular FormulaC26H21FO2
Molecular Weight384.45 g/mol
Exact Mass384.15
IUPAC Name[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2F)cc1
InChIInChI=1S/C26H21FO2/c1-3-5-19-6-11-21(12-7-19)23-15-14-22(25(27)18-23)13-8-20-9-16-24(17-10-20)29-26(28)4-2/h4,6-7,9-12,14-18H,2-3,5H2,1H3
InChIKeyPMOCVGPIFRBODX-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380
prop-2-enoyloxymethyl 3-[4-[3-fluoro-4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]phenyl]propanoate
CID 58471606
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
[4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605685
[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-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate (CID 20751934) is [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2F)cc1.
What is the InChIKey of [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate?
The InChIKey is PMOCVGPIFRBODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO2/c1-3-5-19-6-11-21(12-7-19)23-15-14-22(25(27)18-23)13-8-20-9-16-24(17-10-20)29-26(28)4-2/h4,6-7,9-12,14-18H,2-3,5H2,1H3.
What are the key properties of [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate?
[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate has a molecular weight of 384.45 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate is sourced from PubChem (CID 20751934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).