4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride

C19H17ClO2 — CID 154693907

IUPAC4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
SMILESCc1ccc(C#Cc2ccc(OCCCC(=O)Cl)cc2)cc1
InChIInChI=1S/C19H17ClO2/c1-15-4-6-16(7-5-15)8-9-17-10-12-18(13-11-17)22-14-2-3-19(20)21/h4-7,10-13H,2-3,14H2,1H3
InChIKeyLVZQNUIMVVZJRN-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.32
Rot. Bonds5

About 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride

4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride (PubChem CID 154693907) has the molecular formula C19H17ClO2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
PubChem CID154693907
Molecular FormulaC19H17ClO2
Molecular Weight312.80 g/mol
Exact Mass312.09
IUPAC Name4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
SMILESCc1ccc(C#Cc2ccc(OCCCC(=O)Cl)cc2)cc1
InChIInChI=1S/C19H17ClO2/c1-15-4-6-16(7-5-15)8-9-17-10-12-18(13-11-17)22-14-2-3-19(20)21/h4-7,10-13H,2-3,14H2,1H3
InChIKeyLVZQNUIMVVZJRN-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
CID 154693915
N-cyano-4-(4-methylphenoxy)butanamide
CID 79195319
N'-methyl-4-(4-methylphenoxy)butanehydrazide
CID 116820718
N-methoxy-N-methyl-4-(4-methylphenoxy)butanamide
CID 23551672
1-hydroxy-4-(4-methylphenoxy)butan-2-one
CID 95437360
ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate
CID 139251225
6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 118375334
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride?
The IUPAC name of 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride (CID 154693907) is 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride.
What is the SMILES notation for 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride?
The canonical SMILES for 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride is Cc1ccc(C#Cc2ccc(OCCCC(=O)Cl)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride?
The InChIKey is LVZQNUIMVVZJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO2/c1-15-4-6-16(7-5-15)8-9-17-10-12-18(13-11-17)22-14-2-3-19(20)21/h4-7,10-13H,2-3,14H2,1H3.
What are the key properties of 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride?
4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride has a molecular weight of 312.80 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride is sourced from PubChem (CID 154693907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).