4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride

C18H8Cl2O2 — CID 14793293

IUPAC4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(C#CC#Cc2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C18H8Cl2O2/c19-17(21)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(20)22/h5-12H
InChIKeyGRRYWLJOGFTFJH-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.85
Rot. Bonds2

About 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride

4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride (PubChem CID 14793293) has the molecular formula C18H8Cl2O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride.

Molecular Properties

Compound Name4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride
PubChem CID14793293
Molecular FormulaC18H8Cl2O2
Molecular Weight327.17 g/mol
Exact Mass325.99
IUPAC Name4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(C#CC#Cc2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C18H8Cl2O2/c19-17(21)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(20)22/h5-12H
InChIKeyGRRYWLJOGFTFJH-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethynyl)benzoyl chloride
CID 11413793
4-(2-phenylethynyl)benzoyl chloride;hydrochloride
CID 141166911
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
CID 19870024
4-[2-(1-adamantyl)ethynyl]benzoyl chloride
CID 86076473
4-methylbenzoyl chloride
CID 13405
4-carbonochloridoylbenzenecarbothioic S-acid
CID 11112864
CID 11070855
CID 11070855
4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid
CID 141099093
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
4-tris(4-carbonochloridoylphenyl)silylbenzoyl chloride
CID 102443939
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride?
The IUPAC name of 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride (CID 14793293) is 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride.
What is the SMILES notation for 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride?
The canonical SMILES for 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride is O=C(Cl)c1ccc(C#CC#Cc2ccc(C(=O)Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride?
The InChIKey is GRRYWLJOGFTFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2O2/c19-17(21)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(20)22/h5-12H.
What are the key properties of 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride?
4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride has a molecular weight of 327.17 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride is sourced from PubChem (CID 14793293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).