3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid

C24H26ClF2N3O6 — CID 172682869

IUPAC3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid
SMILESCCOc1cc(C(CC(N)=O)N2Cc3c(Cl)ccc(N)c3C2=O)ccc1OC(F)F.O=C(O)C1CC1
InChIInChI=1S/C20H20ClF2N3O4.C4H6O2/c1-2-29-16-7-10(3-6-15(16)30-20(22)23)14(8-17(25)27)26-9-11-12(21)4-5-13(24)18(11)19(26)28;5-4(6)3-1-2-3/h3-7,14,20H,2,8-9,24H2,1H3,(H2,25,27);3H,1-2H2,(H,5,6)
InChIKeyAQIAGQVCAKCDJC-UHFFFAOYSA-N
MW525.94 g/mol
LogP3.98
Rot. Bonds9

About 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid

3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid (PubChem CID 172682869) has the molecular formula C24H26ClF2N3O6 and a molecular weight of 525.94 g/mol. Its IUPAC name is 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid.

Molecular Properties

Compound Name3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid
PubChem CID172682869
Molecular FormulaC24H26ClF2N3O6
Molecular Weight525.94 g/mol
Exact Mass525.15
IUPAC Name3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid
SMILESCCOc1cc(C(CC(N)=O)N2Cc3c(Cl)ccc(N)c3C2=O)ccc1OC(F)F.O=C(O)C1CC1
InChIInChI=1S/C20H20ClF2N3O4.C4H6O2/c1-2-29-16-7-10(3-6-15(16)30-20(22)23)14(8-17(25)27)26-9-11-12(21)4-5-13(24)18(11)19(26)28;5-4(6)3-1-2-3/h3-7,14,20H,2,8-9,24H2,1H3,(H2,25,27);3H,1-2H2,(H,5,6)
InChIKeyAQIAGQVCAKCDJC-UHFFFAOYSA-N
XLogP3.98
TPSA145.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.94
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-3-oxo-1H-isoindol-4-yl]carbamic acid;cyclopropane
CID 68953148
N-[7-chloro-2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-(dimethylamino)acetamide;hydrochloride
CID 161402242
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
N-[7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide
CID 22177163
(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide
CID 124563407
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1,3-dioxobenzo[f]isoindol-2-yl)propanamide
CID 22022292
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
CID 58620214
methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate
CID 10390225
N-[2-(3-amino-3-oxopropyl)-7-chloro-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;2-ethoxy-1-methoxy-4-methylbenzene
CID 142941395

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid?
The IUPAC name of 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid (CID 172682869) is 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid.
What is the SMILES notation for 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid?
The canonical SMILES for 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid is CCOc1cc(C(CC(N)=O)N2Cc3c(Cl)ccc(N)c3C2=O)ccc1OC(F)F.O=C(O)C1CC1.
What is the InChIKey of 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid?
The InChIKey is AQIAGQVCAKCDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O4.C4H6O2/c1-2-29-16-7-10(3-6-15(16)30-20(22)23)14(8-17(25)27)26-9-11-12(21)4-5-13(24)18(11)19(26)28;5-4(6)3-1-2-3/h3-7,14,20H,2,8-9,24H2,1H3,(H2,25,27);3H,1-2H2,(H,5,6).
What are the key properties of 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid?
3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid has a molecular weight of 525.94 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-7-chloro-3-oxo-1H-isoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide;cyclopropanecarboxylic acid is sourced from PubChem (CID 172682869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).