1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene

C23H26O3S — CID 159402633

IUPAC1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene
SMILESCCOc1ccc(C#Cc2ccc(C(C)CS(=O)(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C23H26O3S/c1-3-26-23-14-10-20(11-15-23)5-4-19-8-12-22(13-9-19)18(2)16-27(24,25)17-21-6-7-21/h8-15,18,21H,3,6-7,16-17H2,1-2H3
InChIKeyLNNSBESFLAVXJI-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.41
Rot. Bonds7

About 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene

1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene (PubChem CID 159402633) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene
PubChem CID159402633
Molecular FormulaC23H26O3S
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene
SMILESCCOc1ccc(C#Cc2ccc(C(C)CS(=O)(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C23H26O3S/c1-3-26-23-14-10-20(11-15-23)5-4-19-8-12-22(13-9-19)18(2)16-27(24,25)17-21-6-7-21/h8-15,18,21H,3,6-7,16-17H2,1-2H3
InChIKeyLNNSBESFLAVXJI-UHFFFAOYSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene 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

5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]hex-1-en-3-one
CID 159134115
1-(4-ethoxyphenyl)ethanesulfonyl chloride
CID 114996226
1-ethoxy-4-(4-methylpentan-2-yl)benzene
CID 57011514
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one
CID 148789418
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1-[1-[6-(cyclopropylmethyl)cyclohexa-2,4-dien-1-yl]ethyl]-4-ethoxybenzene
CID 141057167
1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653
1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933657
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
N-[1-(4-ethoxyphenyl)ethyl]-3-methylcyclopentan-1-amine
CID 64500026

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene (CID 159402633) is 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene is CCOc1ccc(C#Cc2ccc(C(C)CS(=O)(=O)CC3CC3)cc2)cc1.
What is the InChIKey of 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene?
The InChIKey is LNNSBESFLAVXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-3-26-23-14-10-20(11-15-23)5-4-19-8-12-22(13-9-19)18(2)16-27(24,25)17-21-6-7-21/h8-15,18,21H,3,6-7,16-17H2,1-2H3.
What are the key properties of 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene?
1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene has a molecular weight of 382.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 159402633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).