2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine

C18H18ClNO — CID 19765873

IUPAC2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
SMILESCCCCCOc1ccc(C#Cc2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H18ClNO/c1-2-3-4-13-21-17-10-7-15(8-11-17)5-6-16-9-12-18(19)20-14-16/h7-12,14H,2-4,13H2,1H3
InChIKeyXPCVBUBDJFHIOR-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.70
Rot. Bonds5

About 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine

2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine (PubChem CID 19765873) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
PubChem CID19765873
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
SMILESCCCCCOc1ccc(C#Cc2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H18ClNO/c1-2-3-4-13-21-17-10-7-15(8-11-17)5-6-16-9-12-18(19)20-14-16/h7-12,14H,2-4,13H2,1H3
InChIKeyXPCVBUBDJFHIOR-UHFFFAOYSA-N
XLogP4.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine 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

2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine
CID 19984855
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine
CID 101083191
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1,4-dipentoxybenzene
CID 18314717
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine?
The IUPAC name of 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine (CID 19765873) is 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine.
What is the SMILES notation for 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine?
The canonical SMILES for 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine is CCCCCOc1ccc(C#Cc2ccc(Cl)nc2)cc1.
What is the InChIKey of 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine?
The InChIKey is XPCVBUBDJFHIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-2-3-4-13-21-17-10-7-15(8-11-17)5-6-16-9-12-18(19)20-14-16/h7-12,14H,2-4,13H2,1H3.
What are the key properties of 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine?
2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine has a molecular weight of 299.80 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine is sourced from PubChem (CID 19765873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).