2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate

C31H37FO2 — CID 153297066

IUPAC2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate
SMILESCCCCCc1ccc(-c2cc(CCOC=O)c(-c3ccc(CCCCC)cc3)cc2F)cc1
InChIInChI=1S/C31H37FO2/c1-3-5-7-9-24-11-15-26(16-12-24)29-22-31(32)30(21-28(29)19-20-34-23-33)27-17-13-25(14-18-27)10-8-6-4-2/h11-18,21-23H,3-10,19-20H2,1-2H3
InChIKeyAHSSNUJXABYTNX-UHFFFAOYSA-N
MW460.63 g/mol
LogP8.34
Rot. Bonds14

About 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate

2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate (PubChem CID 153297066) has the molecular formula C31H37FO2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate.

Molecular Properties

Compound Name2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate
PubChem CID153297066
Molecular FormulaC31H37FO2
Molecular Weight460.63 g/mol
Exact Mass460.28
IUPAC Name2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate
SMILESCCCCCc1ccc(-c2cc(CCOC=O)c(-c3ccc(CCCCC)cc3)cc2F)cc1
InChIInChI=1S/C31H37FO2/c1-3-5-7-9-24-11-15-26(16-12-24)29-22-31(32)30(21-28(29)19-20-34-23-33)27-17-13-25(14-18-27)10-8-6-4-2/h11-18,21-23H,3-10,19-20H2,1-2H3
InChIKeyAHSSNUJXABYTNX-UHFFFAOYSA-N
XLogP8.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-2,5-difluoro-4-(4-propylphenyl)benzene
CID 71422219
2,5-difluoro-4-[4-(4-octylphenyl)phenyl]phenol
CID 54446748
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde
CID 18552270

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate?
The IUPAC name of 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate (CID 153297066) is 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate.
What is the SMILES notation for 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate?
The canonical SMILES for 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate is CCCCCc1ccc(-c2cc(CCOC=O)c(-c3ccc(CCCCC)cc3)cc2F)cc1.
What is the InChIKey of 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate?
The InChIKey is AHSSNUJXABYTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FO2/c1-3-5-7-9-24-11-15-26(16-12-24)29-22-31(32)30(21-28(29)19-20-34-23-33)27-17-13-25(14-18-27)10-8-6-4-2/h11-18,21-23H,3-10,19-20H2,1-2H3.
What are the key properties of 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate?
2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate has a molecular weight of 460.63 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,5-bis(4-pentylphenyl)phenyl]ethyl formate is sourced from PubChem (CID 153297066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).