1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine

C26H31ClF3NO3 — CID 89190863

IUPAC1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine
SMILESC=C(C)c1c(C)c(Cl)c(OC)c(OCCC(C)c2ccc(F)cc2)c1OCCN1CC(F)(F)C1
InChIInChI=1S/C26H31ClF3NO3/c1-16(2)21-18(4)22(27)24(32-5)25(23(21)34-13-11-31-14-26(29,30)15-31)33-12-10-17(3)19-6-8-20(28)9-7-19/h6-9,17H,1,10-15H2,2-5H3
InChIKeyMAXOSBXTIXXZPS-UHFFFAOYSA-N
MW497.99 g/mol
LogP6.73
Rot. Bonds11

About 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine

1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine (PubChem CID 89190863) has the molecular formula C26H31ClF3NO3 and a molecular weight of 497.99 g/mol. Its IUPAC name is 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine.

Molecular Properties

Compound Name1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine
PubChem CID89190863
Molecular FormulaC26H31ClF3NO3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Name1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine
SMILESC=C(C)c1c(C)c(Cl)c(OC)c(OCCC(C)c2ccc(F)cc2)c1OCCN1CC(F)(F)C1
InChIInChI=1S/C26H31ClF3NO3/c1-16(2)21-18(4)22(27)24(32-5)25(23(21)34-13-11-31-14-26(29,30)15-31)33-12-10-17(3)19-6-8-20(28)9-7-19/h6-9,17H,1,10-15H2,2-5H3
InChIKeyMAXOSBXTIXXZPS-UHFFFAOYSA-N
XLogP6.73
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine?
The IUPAC name of 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine (CID 89190863) is 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine.
What is the SMILES notation for 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine?
The canonical SMILES for 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine is C=C(C)c1c(C)c(Cl)c(OC)c(OCCC(C)c2ccc(F)cc2)c1OCCN1CC(F)(F)C1.
What is the InChIKey of 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine?
The InChIKey is MAXOSBXTIXXZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3NO3/c1-16(2)21-18(4)22(27)24(32-5)25(23(21)34-13-11-31-14-26(29,30)15-31)33-12-10-17(3)19-6-8-20(28)9-7-19/h6-9,17H,1,10-15H2,2-5H3.
What are the key properties of 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine?
1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine has a molecular weight of 497.99 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine is sourced from PubChem (CID 89190863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).