2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene

C22H15F4IOS — CID 172603682

IUPAC2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene
SMILESFc1c(OCC2=CCCC2)ccc(-c2ccc(-c3ccc(I)s3)c(F)c2F)c1F
InChIInChI=1S/C22H15F4IOS/c23-19-13(5-6-15(21(19)25)17-9-10-18(27)29-17)14-7-8-16(22(26)20(14)24)28-11-12-3-1-2-4-12/h3,5-10H,1-2,4,11H2
InChIKeyIIHRYFBXBMAMEJ-UHFFFAOYSA-N
MW530.32 g/mol
LogP7.73
Rot. Bonds5

About 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene

2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene (PubChem CID 172603682) has the molecular formula C22H15F4IOS and a molecular weight of 530.32 g/mol. Its IUPAC name is 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene.

Molecular Properties

Compound Name2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene
PubChem CID172603682
Molecular FormulaC22H15F4IOS
Molecular Weight530.32 g/mol
Exact Mass529.98
IUPAC Name2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene
SMILESFc1c(OCC2=CCCC2)ccc(-c2ccc(-c3ccc(I)s3)c(F)c2F)c1F
InChIInChI=1S/C22H15F4IOS/c23-19-13(5-6-15(21(19)25)17-9-10-18(27)29-17)14-7-8-16(22(26)20(14)24)28-11-12-3-1-2-4-12/h3,5-10H,1-2,4,11H2
InChIKeyIIHRYFBXBMAMEJ-UHFFFAOYSA-N
XLogP7.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.32
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene 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-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 171813102
3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene
CID 174243856
2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene
CID 172603684
2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 171813019
[4-[[4-(4-cyclopropylcyclohexyl)cyclohexen-1-yl]methoxy]-2,3-difluorophenyl] hypochlorite
CID 176948903
2-(2,3-difluoro-4-methoxyphenyl)-5-(4-methoxyphenyl)thiophene
CID 141443240
2-chloro-1-(cyclohexen-1-yl)-4-ethoxy-3-fluorobenzene
CID 153354265
2-(4-ethoxy-2,3-difluorophenyl)thiophene
CID 143775731
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-5-methylthiophene
CID 172603717
6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974040
1-(cyclohexylidenemethoxymethyl)-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 67434469
2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-5-propylthiophene
CID 143775720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene?
The IUPAC name of 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene (CID 172603682) is 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene.
What is the SMILES notation for 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene?
The canonical SMILES for 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene is Fc1c(OCC2=CCCC2)ccc(-c2ccc(-c3ccc(I)s3)c(F)c2F)c1F.
What is the InChIKey of 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene?
The InChIKey is IIHRYFBXBMAMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4IOS/c23-19-13(5-6-15(21(19)25)17-9-10-18(27)29-17)14-7-8-16(22(26)20(14)24)28-11-12-3-1-2-4-12/h3,5-10H,1-2,4,11H2.
What are the key properties of 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene?
2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene has a molecular weight of 530.32 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene is sourced from PubChem (CID 172603682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).