methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate

C23H24F2N2O6 — CID 91554551

IUPACmethyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F
InChIInChI=1S/C23H24F2N2O6/c1-4-32-19-10-14(8-9-18(19)33-23(24)25)17(11-20(29)31-3)27-12-15-6-5-7-16(26-13(2)28)21(15)22(27)30/h5-10,12,17,23,30H,4,11H2,1-3H3,(H,26,28)
InChIKeyQSCDADLUHIGFAH-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.46
Rot. Bonds9

About methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate

methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate (PubChem CID 91554551) has the molecular formula C23H24F2N2O6 and a molecular weight of 462.45 g/mol. Its IUPAC name is methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
PubChem CID91554551
Molecular FormulaC23H24F2N2O6
Molecular Weight462.45 g/mol
Exact Mass462.16
IUPAC Namemethyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F
InChIInChI=1S/C23H24F2N2O6/c1-4-32-19-10-14(8-9-18(19)33-23(24)25)17(11-20(29)31-3)27-12-15-6-5-7-16(26-13(2)28)21(15)22(27)30/h5-10,12,17,23,30H,4,11H2,1-3H3,(H,26,28)
InChIKeyQSCDADLUHIGFAH-UHFFFAOYSA-N
XLogP4.46
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 90689235
N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide
CID 90701667
3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide
CID 90731182
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
CID 90826395
Methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
CID 90828972
2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid
CID 90907989
2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol
CID 90910053
3-[3-(Cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid
CID 90910569
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 90912954
N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90971423
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90976603
N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90991969

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The IUPAC name of methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate (CID 91554551) is methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate.
What is the SMILES notation for methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The canonical SMILES for methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate is CCOc1cc(C(CC(=O)OC)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F.
What is the InChIKey of methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The InChIKey is QSCDADLUHIGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O6/c1-4-32-19-10-14(8-9-18(19)33-23(24)25)17(11-20(29)31-3)27-12-15-6-5-7-16(26-13(2)28)21(15)22(27)30/h5-10,12,17,23,30H,4,11H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate has a molecular weight of 462.45 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate is sourced from PubChem (CID 91554551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).