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

C27H23ClF2N2O — CID 139873941

IUPAC2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine
SMILESC=CCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C27H23ClF2N2O/c1-2-13-33-22-16-31-26(32-17-22)12-6-18-4-10-23-21(14-18)9-8-20(27(23)30)7-3-19-5-11-24(28)25(29)15-19/h2,4-5,8-11,14-17H,1,3,6-7,12-13H2
InChIKeyXXGQTRRQMJLJEG-UHFFFAOYSA-N
MW464.94 g/mol
LogP6.70
Rot. Bonds9

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

2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine (PubChem CID 139873941) has the molecular formula C27H23ClF2N2O and a molecular weight of 464.94 g/mol. Its IUPAC name is 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine.

Molecular Properties

Compound Name2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine
PubChem CID139873941
Molecular FormulaC27H23ClF2N2O
Molecular Weight464.94 g/mol
Exact Mass464.15
IUPAC Name2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine
SMILESC=CCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C27H23ClF2N2O/c1-2-13-33-22-16-31-26(32-17-22)12-6-18-4-10-23-21(14-18)9-8-20(27(23)30)7-3-19-5-11-24(28)25(29)15-19/h2,4-5,8-11,14-17H,1,3,6-7,12-13H2
InChIKeyXXGQTRRQMJLJEG-UHFFFAOYSA-N
XLogP6.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.94
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874997
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873753
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine
CID 139873277
5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139874315
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyridine
CID 139875494
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine
CID 139871065
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyrimidine
CID 139875515
5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
CID 139873519
2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
CID 139870722
5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139875585

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine?
The IUPAC name of 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine (CID 139873941) is 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine.
What is the SMILES notation for 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine?
The canonical SMILES for 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine is C=CCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine?
The InChIKey is XXGQTRRQMJLJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O/c1-2-13-33-22-16-31-26(32-17-22)12-6-18-4-10-23-21(14-18)9-8-20(27(23)30)7-3-19-5-11-24(28)25(29)15-19/h2,4-5,8-11,14-17H,1,3,6-7,12-13H2.
What are the key properties of 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine?
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine has a molecular weight of 464.94 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-prop-2-enoxypyrimidine is sourced from PubChem (CID 139873941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).