1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone

C25H23ClFNO3 — CID 155686197

IUPAC1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
SMILESCc1cc(OCC(=O)N2CC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H23ClFNO3/c1-16-10-21(31-15-25(30)28-8-9-28)14-23(26)22(16)13-18-4-7-24(29)19(12-18)11-17-2-5-20(27)6-3-17/h2-7,10,12,14,29H,8-9,11,13,15H2,1H3
InChIKeyHULJCMJQROEKKF-UHFFFAOYSA-N
MW439.91 g/mol
LogP4.90
Rot. Bonds7

About 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone

1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone (PubChem CID 155686197) has the molecular formula C25H23ClFNO3 and a molecular weight of 439.91 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
PubChem CID155686197
Molecular FormulaC25H23ClFNO3
Molecular Weight439.91 g/mol
Exact Mass439.14
IUPAC Name1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
SMILESCc1cc(OCC(=O)N2CC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H23ClFNO3/c1-16-10-21(31-15-25(30)28-8-9-28)14-23(26)22(16)13-18-4-7-24(29)19(12-18)11-17-2-5-20(27)6-3-17/h2-7,10,12,14,29H,8-9,11,13,15H2,1H3
InChIKeyHULJCMJQROEKKF-UHFFFAOYSA-N
XLogP4.90
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-chloro-2-hydroxy-4-methylphenyl)-4-fluorophenoxy]-N,N-dimethylacetamide
CID 126676555
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
1-(2-chloro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 153638999
2-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 155686146
1-(Azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
CID 155686156
2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N,N-dimethylacetamide
CID 155686158
1-(Azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone
CID 155686181
2-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone
CID 155686184
2-[3,5-Dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 155686196
2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
CID 155686225
2-[3,5-Dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 155686229
2-[3,5-Dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 155686231

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone?
The IUPAC name of 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone (CID 155686197) is 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone.
What is the SMILES notation for 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone?
The canonical SMILES for 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone is Cc1cc(OCC(=O)N2CC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone?
The InChIKey is HULJCMJQROEKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO3/c1-16-10-21(31-15-25(30)28-8-9-28)14-23(26)22(16)13-18-4-7-24(29)19(12-18)11-17-2-5-20(27)6-3-17/h2-7,10,12,14,29H,8-9,11,13,15H2,1H3.
What are the key properties of 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone?
1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone has a molecular weight of 439.91 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone is sourced from PubChem (CID 155686197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).