4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde

C22H21ClFN3O2 — CID 146584794

IUPAC4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde
SMILESCn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CN1CCCC1
InChIInChI=1S/C22H21ClFN3O2/c1-26-20(12-25-22(26)13-27-8-2-3-9-27)15-4-6-17(7-5-15)29-21-11-16(23)10-19(24)18(21)14-28/h4-7,10-12,14H,2-3,8-9,13H2,1H3
InChIKeyWJPGJWSUMFTRSZ-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.08
Rot. Bonds6

About 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde

4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde (PubChem CID 146584794) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde
PubChem CID146584794
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde
SMILESCn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CN1CCCC1
InChIInChI=1S/C22H21ClFN3O2/c1-26-20(12-25-22(26)13-27-8-2-3-9-27)15-4-6-17(7-5-15)29-21-11-16(23)10-19(24)18(21)14-28/h4-7,10-12,14H,2-3,8-9,13H2,1H3
InChIKeyWJPGJWSUMFTRSZ-UHFFFAOYSA-N
XLogP5.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde?
The IUPAC name of 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde (CID 146584794) is 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde?
The canonical SMILES for 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde is Cn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CN1CCCC1.
What is the InChIKey of 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde?
The InChIKey is WJPGJWSUMFTRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-26-20(12-25-22(26)13-27-8-2-3-9-27)15-4-6-17(7-5-15)29-21-11-16(23)10-19(24)18(21)14-28/h4-7,10-12,14H,2-3,8-9,13H2,1H3.
What are the key properties of 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde?
4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde has a molecular weight of 413.88 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde is sourced from PubChem (CID 146584794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).