2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane

C28H33FO3S — CID 67236447

IUPAC2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
SMILESCC1(C)OC(c2ccc(OCCCCCc3ccccc3)c(-c3ccc(F)s3)c2)OC1(C)C
InChIInChI=1S/C28H33FO3S/c1-27(2)28(3,4)32-26(31-27)21-14-15-23(22(19-21)24-16-17-25(29)33-24)30-18-10-6-9-13-20-11-7-5-8-12-20/h5,7-8,11-12,14-17,19,26H,6,9-10,13,18H2,1-4H3
InChIKeyXBHXPTRDAPNFPV-UHFFFAOYSA-N
MW468.63 g/mol
LogP7.95
Rot. Bonds9

About 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane

2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane (PubChem CID 67236447) has the molecular formula C28H33FO3S and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
PubChem CID67236447
Molecular FormulaC28H33FO3S
Molecular Weight468.63 g/mol
Exact Mass468.21
IUPAC Name2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
SMILESCC1(C)OC(c2ccc(OCCCCCc3ccccc3)c(-c3ccc(F)s3)c2)OC1(C)C
InChIInChI=1S/C28H33FO3S/c1-27(2)28(3,4)32-26(31-27)21-14-15-23(22(19-21)24-16-17-25(29)33-24)30-18-10-6-9-13-20-11-7-5-8-12-20/h5,7-8,11-12,14-17,19,26H,6,9-10,13,18H2,1-4H3
InChIKeyXBHXPTRDAPNFPV-UHFFFAOYSA-N
XLogP7.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249391
2-fluoro-5-[2-(5-phenylpentoxy)phenyl]furan
CID 141337966
1-fluoro-2-(4-phenylbutoxy)benzene
CID 91171700
1-[5-fluoro-2-(4-phenylbutoxy)phenyl]-N-methylmethanamine
CID 107695266
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid
CID 53232998
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
potassium trifluoro-[5-fluoro-2-(3-phenylpropoxy)phenyl]boranuide
CID 113233035
3,4-bis(4-phenylbutoxy)phenol
CID 146326357
1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene
CID 59931437
5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
CID 114416119
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane?
The IUPAC name of 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane (CID 67236447) is 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane.
What is the SMILES notation for 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane?
The canonical SMILES for 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane is CC1(C)OC(c2ccc(OCCCCCc3ccccc3)c(-c3ccc(F)s3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane?
The InChIKey is XBHXPTRDAPNFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FO3S/c1-27(2)28(3,4)32-26(31-27)21-14-15-23(22(19-21)24-16-17-25(29)33-24)30-18-10-6-9-13-20-11-7-5-8-12-20/h5,7-8,11-12,14-17,19,26H,6,9-10,13,18H2,1-4H3.
What are the key properties of 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane?
2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane has a molecular weight of 468.63 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluorothiophen-2-yl)-4-(5-phenylpentoxy)phenyl]-4,4,5,5-tetramethyl-1,3-dioxolane is sourced from PubChem (CID 67236447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).