[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone

C30H18O2 — CID 19870024

IUPAC[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(C#CC#Cc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H18O2/c31-29(25-11-3-1-4-12-25)27-19-15-23(16-20-27)9-7-8-10-24-17-21-28(22-18-24)30(32)26-13-5-2-6-14-26/h1-6,11-22H
InChIKeyPVZUKBHKDYCJHK-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.55
Rot. Bonds4

About [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone

[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone (PubChem CID 19870024) has the molecular formula C30H18O2 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
PubChem CID19870024
Molecular FormulaC30H18O2
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(C#CC#Cc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H18O2/c31-29(25-11-3-1-4-12-25)27-19-15-23(16-20-27)9-7-8-10-24-17-21-28(22-18-24)30(32)26-13-5-2-6-14-26/h1-6,11-22H
InChIKeyPVZUKBHKDYCJHK-UHFFFAOYSA-N
XLogP5.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 15849413
phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
CID 56958797
diphenylmethanone
CID 3102
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
(3-aminophenyl)-[4-(2-phenylethynyl)phenyl]methanone
CID 23352814
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
diphenylmethanone;ethane
CID 158014879

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone (CID 19870024) is [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(C#CC#Cc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone?
The InChIKey is PVZUKBHKDYCJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O2/c31-29(25-11-3-1-4-12-25)27-19-15-23(16-20-27)9-7-8-10-24-17-21-28(22-18-24)30(32)26-13-5-2-6-14-26/h1-6,11-22H.
What are the key properties of [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone?
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone has a molecular weight of 410.47 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone is sourced from PubChem (CID 19870024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).