1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol

C25H24Cl2FNO4 — CID 151701022

IUPAC1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol
SMILESCOc1ccc(CN2CCOc3c(C(C)O)ccc(-c4c(Cl)cc(F)cc4Cl)c32)cc1OC
InChIInChI=1S/C25H24Cl2FNO4/c1-14(30)17-5-6-18(23-19(26)11-16(28)12-20(23)27)24-25(17)33-9-8-29(24)13-15-4-7-21(31-2)22(10-15)32-3/h4-7,10-12,14,30H,8-9,13H2,1-3H3
InChIKeyREPDAFCSNGODIE-UHFFFAOYSA-N
MW492.37 g/mol
LogP6.27
Rot. Bonds6

About 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol

1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol (PubChem CID 151701022) has the molecular formula C25H24Cl2FNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol.

Molecular Properties

Compound Name1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol
PubChem CID151701022
Molecular FormulaC25H24Cl2FNO4
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC Name1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol
SMILESCOc1ccc(CN2CCOc3c(C(C)O)ccc(-c4c(Cl)cc(F)cc4Cl)c32)cc1OC
InChIInChI=1S/C25H24Cl2FNO4/c1-14(30)17-5-6-18(23-19(26)11-16(28)12-20(23)27)24-25(17)33-9-8-29(24)13-15-4-7-21(31-2)22(10-15)32-3/h4-7,10-12,14,30H,8-9,13H2,1-3H3
InChIKeyREPDAFCSNGODIE-UHFFFAOYSA-N
XLogP6.27
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol with MolForge

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Related Compounds

7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
CID 177336829
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
1-(2-chloro-4-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamine
CID 112831587
1-[[4-(3-chloro-4-fluorophenyl)-3-methoxyphenyl]methyl]piperidin-4-ol
CID 66764283
4-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17377810
2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
CID 12505446
2-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 55381888
2-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959801
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-2-yl]ethanol
CID 79106730
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol
CID 117219975
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methoxyphenyl)ethanol
CID 104543138
(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol?
The IUPAC name of 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol (CID 151701022) is 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol.
What is the SMILES notation for 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol?
The canonical SMILES for 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol is COc1ccc(CN2CCOc3c(C(C)O)ccc(-c4c(Cl)cc(F)cc4Cl)c32)cc1OC.
What is the InChIKey of 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol?
The InChIKey is REPDAFCSNGODIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FNO4/c1-14(30)17-5-6-18(23-19(26)11-16(28)12-20(23)27)24-25(17)33-9-8-29(24)13-15-4-7-21(31-2)22(10-15)32-3/h4-7,10-12,14,30H,8-9,13H2,1-3H3.
What are the key properties of 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol?
1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol has a molecular weight of 492.37 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol is sourced from PubChem (CID 151701022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).