methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate

C23H22F2N2O7 — CID 10390225

IUPACmethyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)N1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H22F2N2O7/c1-32-20(28)10-17(26-11-15-3-2-4-16(27(30)31)21(15)22(26)29)14-7-8-18(34-23(24)25)19(9-14)33-12-13-5-6-13/h2-4,7-9,13,17,23H,5-6,10-12H2,1H3
InChIKeyNQEDSOZFQXUPKW-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.25
Rot. Bonds10

About methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate

methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 10390225) has the molecular formula C23H22F2N2O7 and a molecular weight of 476.43 g/mol. Its IUPAC name is methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID10390225
Molecular FormulaC23H22F2N2O7
Molecular Weight476.43 g/mol
Exact Mass476.14
IUPAC Namemethyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)N1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H22F2N2O7/c1-32-20(28)10-17(26-11-15-3-2-4-16(27(30)31)21(15)22(26)29)14-7-8-18(34-23(24)25)19(9-14)33-12-13-5-6-13/h2-4,7-9,13,17,23H,5-6,10-12H2,1H3
InChIKeyNQEDSOZFQXUPKW-UHFFFAOYSA-N
XLogP4.25
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
CID 91484494
[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-3-oxo-1H-isoindol-4-yl]carbamic acid;cyclopropane
CID 68953148
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 86681604
(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide
CID 124563407
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate
CID 54502547
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 142079526
2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one
CID 163382170
3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 70331545
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide
CID 160902286
N'-[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]oxamide
CID 54255513

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate (CID 10390225) is methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)N1Cc2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is NQEDSOZFQXUPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O7/c1-32-20(28)10-17(26-11-15-3-2-4-16(27(30)31)21(15)22(26)29)14-7-8-18(34-23(24)25)19(9-14)33-12-13-5-6-13/h2-4,7-9,13,17,23H,5-6,10-12H2,1H3.
What are the key properties of methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate?
methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 476.43 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(4-nitro-3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 10390225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).