[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate

C20H14O2 — CID 150592906

IUPAC[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C20H14O2/c1-16(2)20(21)22-19-14-12-18(13-15-19)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-15H,1H2,2H3
InChIKeyIQFYGPACZOVOBI-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.57
Rot. Bonds2

About [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate

[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate (PubChem CID 150592906) has the molecular formula C20H14O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
PubChem CID150592906
Molecular FormulaC20H14O2
Molecular Weight286.33 g/mol
Exact Mass286.10
IUPAC Name[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C20H14O2/c1-16(2)20(21)22-19-14-12-18(13-15-19)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-15H,1H2,2H3
InChIKeyIQFYGPACZOVOBI-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.57
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

2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
[4-[4-[2-[3,5-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605672
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605378
[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-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate
CID 58800606
[4-[4-[N-[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate
CID 58520075
[4-(phenoxycarbonylamino)phenyl] 2-methylprop-2-enoate
CID 19076921

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate (CID 150592906) is [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C#CC#Cc2ccccc2)cc1.
What is the InChIKey of [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is IQFYGPACZOVOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2/c1-16(2)20(21)22-19-14-12-18(13-15-19)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-15H,1H2,2H3.
What are the key properties of [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate?
[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 150592906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).