2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine

C25H18ClF3N2O — CID 139873277

IUPAC2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine
SMILESC=CCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C25H18ClF3N2O/c1-2-9-32-19-13-30-25(31-14-19)18-7-8-20-17(12-18)6-5-16(24(20)29)4-3-15-10-21(27)23(26)22(28)11-15/h2,5-8,10-14H,1,3-4,9H2
InChIKeyIGJYSFYPQJPGAX-UHFFFAOYSA-N
MW454.88 g/mol
LogP6.72
Rot. Bonds7

About 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine

2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine (PubChem CID 139873277) has the molecular formula C25H18ClF3N2O and a molecular weight of 454.88 g/mol. Its IUPAC name is 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine.

Molecular Properties

Compound Name2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine
PubChem CID139873277
Molecular FormulaC25H18ClF3N2O
Molecular Weight454.88 g/mol
Exact Mass454.11
IUPAC Name2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine
SMILESC=CCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C25H18ClF3N2O/c1-2-9-32-19-13-30-25(31-14-19)18-7-8-20-17(12-18)6-5-16(24(20)29)4-3-15-10-21(27)23(26)22(28)11-15/h2,5-8,10-14H,1,3-4,9H2
InChIKeyIGJYSFYPQJPGAX-UHFFFAOYSA-N
XLogP6.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine
CID 139871361
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyridine
CID 139875494
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine
CID 139873941
5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
CID 139873385
1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139874633
2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
CID 139870722
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139870749
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
CID 139873058
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874997
6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139872172
5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
CID 139872667

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine?
The IUPAC name of 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine (CID 139873277) is 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine.
What is the SMILES notation for 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine?
The canonical SMILES for 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine is C=CCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine?
The InChIKey is IGJYSFYPQJPGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O/c1-2-9-32-19-13-30-25(31-14-19)18-7-8-20-17(12-18)6-5-16(24(20)29)4-3-15-10-21(27)23(26)22(28)11-15/h2,5-8,10-14H,1,3-4,9H2.
What are the key properties of 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine?
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine has a molecular weight of 454.88 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine is sourced from PubChem (CID 139873277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).