2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate

C31H36FNO3 — CID 134193541

IUPAC2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)ccc1CCCN
InChIInChI=1S/C31H36FNO3/c1-3-5-6-8-23-10-12-24(13-11-23)26-16-17-28(29(32)21-26)27-15-14-25(9-7-18-33)30(22-27)35-19-20-36-31(34)4-2/h4,10-17,21-22H,2-3,5-9,18-20,33H2,1H3
InChIKeyPQFHXGFTRXAJJZ-UHFFFAOYSA-N
MW489.63 g/mol
LogP6.89
Rot. Bonds14

About 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate

2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate (PubChem CID 134193541) has the molecular formula C31H36FNO3 and a molecular weight of 489.63 g/mol. Its IUPAC name is 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate
PubChem CID134193541
Molecular FormulaC31H36FNO3
Molecular Weight489.63 g/mol
Exact Mass489.27
IUPAC Name2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)ccc1CCCN
InChIInChI=1S/C31H36FNO3/c1-3-5-6-8-23-10-12-24(13-11-23)26-16-17-28(29(32)21-26)27-15-14-25(9-7-18-33)30(22-27)35-19-20-36-31(34)4-2/h4,10-17,21-22H,2-3,5-9,18-20,33H2,1H3
InChIKeyPQFHXGFTRXAJJZ-UHFFFAOYSA-N
XLogP6.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-fluoro-4-phenylphenyl)-2-(hydroxymethyl)phenoxy]ethyl prop-2-enoate
CID 134200809
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
N-[2-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]ethyl]prop-2-enamide
CID 134245599
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
CID 142331753
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate (CID 134193541) is 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)ccc1CCCN.
What is the InChIKey of 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is PQFHXGFTRXAJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO3/c1-3-5-6-8-23-10-12-24(13-11-23)26-16-17-28(29(32)21-26)27-15-14-25(9-7-18-33)30(22-27)35-19-20-36-31(34)4-2/h4,10-17,21-22H,2-3,5-9,18-20,33H2,1H3.
What are the key properties of 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate?
2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 489.63 g/mol, XLogP of 6.89, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 134193541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).