methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate

C26H26FNO4 — CID 131974938

IUPACmethyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)NC(c1ccc(-c3cc(OC)ccc3F)cc1)CO2
InChIInChI=1S/C26H26FNO4/c1-16(26(29)31-3)12-17-4-11-25-23(13-17)28-24(15-32-25)19-7-5-18(6-8-19)21-14-20(30-2)9-10-22(21)27/h4-11,13-14,16,24,28H,12,15H2,1-3H3
InChIKeyLEKZLKISVNMTGJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.40
Rot. Bonds6

About methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate

methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate (PubChem CID 131974938) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
PubChem CID131974938
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Namemethyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)NC(c1ccc(-c3cc(OC)ccc3F)cc1)CO2
InChIInChI=1S/C26H26FNO4/c1-16(26(29)31-3)12-17-4-11-25-23(13-17)28-24(15-32-25)19-7-5-18(6-8-19)21-14-20(30-2)9-10-22(21)27/h4-11,13-14,16,24,28H,12,15H2,1-3H3
InChIKeyLEKZLKISVNMTGJ-UHFFFAOYSA-N
XLogP5.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate with MolForge

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Related Compounds

3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
2-[4-[4-[4-(Phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064355
2-[4-[4-[3-Methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064386
2-[4-[4-[2-Methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064480
2-[4-[4-[4-(Phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
CID 58064515
2-[4-[4-[2-Ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064531
US10676458, Example 14
CID 141642083
US10676458, Example 20
CID 141642091
US10676458, Example 11
CID 155818457
US10676458, Example 17
CID 155818458
2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 90644592
2-[4-[4-[4-(Heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 90644593

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate (CID 131974938) is methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc2c(c1)NC(c1ccc(-c3cc(OC)ccc3F)cc1)CO2.
What is the InChIKey of methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The InChIKey is LEKZLKISVNMTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-16(26(29)31-3)12-17-4-11-25-23(13-17)28-24(15-32-25)19-7-5-18(6-8-19)21-14-20(30-2)9-10-22(21)27/h4-11,13-14,16,24,28H,12,15H2,1-3H3.
What are the key properties of methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate has a molecular weight of 435.50 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 131974938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).