1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene

C19H19ClO — CID 141314108

IUPAC1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene
SMILESC#Cc1ccc(OCCCCc2cccc(Cl)c2C)cc1
InChIInChI=1S/C19H19ClO/c1-3-16-10-12-18(13-11-16)21-14-5-4-7-17-8-6-9-19(20)15(17)2/h1,6,8-13H,4-5,7,14H2,2H3
InChIKeyZMSWZFIQLMNMPO-UHFFFAOYSA-N
MW298.81 g/mol
LogP5.03
Rot. Bonds6

About 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene

1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene (PubChem CID 141314108) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene
PubChem CID141314108
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene
SMILESC#Cc1ccc(OCCCCc2cccc(Cl)c2C)cc1
InChIInChI=1S/C19H19ClO/c1-3-16-10-12-18(13-11-16)21-14-5-4-7-17-8-6-9-19(20)15(17)2/h1,6,8-13H,4-5,7,14H2,2H3
InChIKeyZMSWZFIQLMNMPO-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene 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

4-(3-chloro-2-methylphenyl)butan-1-amine
CID 82282104
1-(3-bromopropyl)-3-chloro-2-methylbenzene
CID 59407894
1-chloro-2-(3-phenoxypropyl)benzene
CID 174487660
4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid
CID 122183763
3-(4-ethynylphenoxy)propan-1-amine
CID 138985437
(4-butoxyphenyl)-(4-ethynylphenyl)diazene
CID 101121251
5-(4-ethynylphenoxy)pentyl-dimethyl-trimethylsilyloxysilane
CID 132596423
1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 23626178
1,2-dichloro-3-(2-phenoxyethyl)benzene
CID 91220321
N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
CID 54799488
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 54797152
1-chloro-2-(5-ethoxypentyl)benzene
CID 57071583

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene?
The IUPAC name of 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene (CID 141314108) is 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene.
What is the SMILES notation for 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene?
The canonical SMILES for 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene is C#Cc1ccc(OCCCCc2cccc(Cl)c2C)cc1.
What is the InChIKey of 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene?
The InChIKey is ZMSWZFIQLMNMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c1-3-16-10-12-18(13-11-16)21-14-5-4-7-17-8-6-9-19(20)15(17)2/h1,6,8-13H,4-5,7,14H2,2H3.
What are the key properties of 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene?
1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene has a molecular weight of 298.81 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene is sourced from PubChem (CID 141314108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).