3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid

C22H22F2N2O6 — CID 91347762

IUPAC3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(C(CC(=O)O)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F
InChIInChI=1S/C22H22F2N2O6/c1-3-31-18-9-13(7-8-17(18)32-22(23)24)16(10-19(28)29)26-11-14-5-4-6-15(25-12(2)27)20(14)21(26)30/h4-9,11,16,22,30H,3,10H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyHVMFZCJPRUHKSW-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.37
Rot. Bonds9

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

3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid (PubChem CID 91347762) has the molecular formula C22H22F2N2O6 and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
PubChem CID91347762
Molecular FormulaC22H22F2N2O6
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(C(CC(=O)O)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F
InChIInChI=1S/C22H22F2N2O6/c1-3-31-18-9-13(7-8-17(18)32-22(23)24)16(10-19(28)29)26-11-14-5-4-6-15(25-12(2)27)20(14)21(26)30/h4-9,11,16,22,30H,3,10H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyHVMFZCJPRUHKSW-UHFFFAOYSA-N
XLogP4.37
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
CID 91484494
N-[2-[3-amino-1-[3,4-bis(difluoromethoxy)phenyl]-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91432676
N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91021792
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxypropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91388261
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91105466
N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90718483
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-3-oxo-1H-isoindol-4-yl]carbamic acid;cyclopropane
CID 68953148
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide
CID 124563407
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide
CID 146333384

Frequently Asked Questions

What is the IUPAC name of 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The IUPAC name of 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid (CID 91347762) is 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The canonical SMILES for 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid is CCOc1cc(C(CC(=O)O)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F.
What is the InChIKey of 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The InChIKey is HVMFZCJPRUHKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O6/c1-3-31-18-9-13(7-8-17(18)32-22(23)24)16(10-19(28)29)26-11-14-5-4-6-15(25-12(2)27)20(14)21(26)30/h4-9,11,16,22,30H,3,10H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid has a molecular weight of 448.42 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 91347762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).