1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one

C17H11ClO — CID 151541378

IUPAC1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccccc1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C17H11ClO/c1-2-17(19)16-6-4-3-5-14(16)10-7-13-8-11-15(18)12-9-13/h2-6,8-9,11-12H,1H2
InChIKeyPYNXQTQGOXHQKJ-UHFFFAOYSA-N
MW266.73 g/mol
LogP4.11
Rot. Bonds2

About 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one

1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one (PubChem CID 151541378) has the molecular formula C17H11ClO and a molecular weight of 266.73 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one
PubChem CID151541378
Molecular FormulaC17H11ClO
Molecular Weight266.73 g/mol
Exact Mass266.05
IUPAC Name1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccccc1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C17H11ClO/c1-2-17(19)16-6-4-3-5-14(16)10-7-13-8-11-15(18)12-9-13/h2-6,8-9,11-12H,1H2
InChIKeyPYNXQTQGOXHQKJ-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one
CID 151021949
1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one
CID 10659945
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
1,4-dichlorobenzene;phthalic acid
CID 146444395
ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
CID 164679544
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate
CID 139261789
1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one
CID 172557182
5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide
CID 138974959
methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
CID 73186808

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one (CID 151541378) is 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one is C=CC(=O)c1ccccc1C#Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one?
The InChIKey is PYNXQTQGOXHQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO/c1-2-17(19)16-6-4-3-5-14(16)10-7-13-8-11-15(18)12-9-13/h2-6,8-9,11-12H,1H2.
What are the key properties of 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one?
1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one has a molecular weight of 266.73 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 151541378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).