2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol

C26H29F2NO4 — CID 144778141

IUPAC2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol
SMILESCO.COCc1cc(COc2ccccc2CC=O)cc(-c2cccc(C(N)CF)c2F)c1
InChIInChI=1S/C25H25F2NO3.CH4O/c1-30-15-17-11-18(16-31-24-8-3-2-5-19(24)9-10-29)13-20(12-17)21-6-4-7-22(25(21)27)23(28)14-26;1-2/h2-8,10-13,23H,9,14-16,28H2,1H3;2H,1H3
InChIKeyLUPUSYZJQCOBOX-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.54
Rot. Bonds10

About 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol

2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol (PubChem CID 144778141) has the molecular formula C26H29F2NO4 and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol.

Molecular Properties

Compound Name2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol
PubChem CID144778141
Molecular FormulaC26H29F2NO4
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol
SMILESCO.COCc1cc(COc2ccccc2CC=O)cc(-c2cccc(C(N)CF)c2F)c1
InChIInChI=1S/C25H25F2NO3.CH4O/c1-30-15-17-11-18(16-31-24-8-3-2-5-19(24)9-10-29)13-20(12-17)21-6-4-7-22(25(21)27)23(28)14-26;1-2/h2-8,10-13,23H,9,14-16,28H2,1H3;2H,1H3
InChIKeyLUPUSYZJQCOBOX-UHFFFAOYSA-N
XLogP4.54
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778200
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
CID 121347490
tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
CID 144778107
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine
CID 172524515
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778227
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
CID 121347488
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
CID 123891587
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine
CID 141438069
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170045870

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol?
The IUPAC name of 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol (CID 144778141) is 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol.
What is the SMILES notation for 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol?
The canonical SMILES for 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol is CO.COCc1cc(COc2ccccc2CC=O)cc(-c2cccc(C(N)CF)c2F)c1.
What is the InChIKey of 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol?
The InChIKey is LUPUSYZJQCOBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO3.CH4O/c1-30-15-17-11-18(16-31-24-8-3-2-5-19(24)9-10-29)13-20(12-17)21-6-4-7-22(25(21)27)23(28)14-26;1-2/h2-8,10-13,23H,9,14-16,28H2,1H3;2H,1H3.
What are the key properties of 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol?
2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol has a molecular weight of 457.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol is sourced from PubChem (CID 144778141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).