3-(4-prop-2-ynoxybenzoyl)benzoyl chloride

C17H11ClO3 — CID 170346190

IUPAC3-(4-prop-2-ynoxybenzoyl)benzoyl chloride
SMILESC#CCOc1ccc(C(=O)c2cccc(C(=O)Cl)c2)cc1
InChIInChI=1S/C17H11ClO3/c1-2-10-21-15-8-6-12(7-9-15)16(19)13-4-3-5-14(11-13)17(18)20/h1,3-9,11H,10H2
InChIKeyXDRSHTBFCZUIKB-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.31
Rot. Bonds5

About 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride

3-(4-prop-2-ynoxybenzoyl)benzoyl chloride (PubChem CID 170346190) has the molecular formula C17H11ClO3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride.

Molecular Properties

Compound Name3-(4-prop-2-ynoxybenzoyl)benzoyl chloride
PubChem CID170346190
Molecular FormulaC17H11ClO3
Molecular Weight298.73 g/mol
Exact Mass298.04
IUPAC Name3-(4-prop-2-ynoxybenzoyl)benzoyl chloride
SMILESC#CCOc1ccc(C(=O)c2cccc(C(=O)Cl)c2)cc1
InChIInChI=1S/C17H11ClO3/c1-2-10-21-15-8-6-12(7-9-15)16(19)13-4-3-5-14(11-13)17(18)20/h1,3-9,11H,10H2
InChIKeyXDRSHTBFCZUIKB-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
3-(4-carbonochloridoylbenzoyl)benzoyl chloride
CID 54548654
4-[3-(4-carbonochloridoylbenzoyl)benzoyl]benzoyl chloride
CID 88641482
[4-(3-iodopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 88929462
[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 53312176
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
[2,4-bis(prop-2-ynoxy)phenyl]-phenylmethanone
CID 154134222
[4-(ethoxymethyl)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 139459884
[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 131801564
1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175635
2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride
CID 88711769
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886

Frequently Asked Questions

What is the IUPAC name of 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride?
The IUPAC name of 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride (CID 170346190) is 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride.
What is the SMILES notation for 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride?
The canonical SMILES for 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride is C#CCOc1ccc(C(=O)c2cccc(C(=O)Cl)c2)cc1.
What is the InChIKey of 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride?
The InChIKey is XDRSHTBFCZUIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO3/c1-2-10-21-15-8-6-12(7-9-15)16(19)13-4-3-5-14(11-13)17(18)20/h1,3-9,11H,10H2.
What are the key properties of 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride?
3-(4-prop-2-ynoxybenzoyl)benzoyl chloride has a molecular weight of 298.73 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-prop-2-ynoxybenzoyl)benzoyl chloride is sourced from PubChem (CID 170346190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).