methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate

C23H22F2N2O7 — CID 90828972

IUPACmethyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1cc2cccc([N+](=O)[O-])c2c1O
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/h2-4,7-9,11,13,17,23,29H,5-6,10,12H2,1H3
InChIKeyUZISHZSKWISTFR-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.80
Rot. Bonds10

About methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate

methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate (PubChem CID 90828972) 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-(1-hydroxy-7-nitroisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
PubChem CID90828972
Molecular FormulaC23H22F2N2O7
Molecular Weight476.43 g/mol
Exact Mass476.14
IUPAC Namemethyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1cc2cccc([N+](=O)[O-])c2c1O
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/h2-4,7-9,11,13,17,23,29H,5-6,10,12H2,1H3
InChIKeyUZISHZSKWISTFR-UHFFFAOYSA-N
XLogP4.80
TPSA113.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate?
The IUPAC name of methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate (CID 90828972) is methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate is COC(=O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1cc2cccc([N+](=O)[O-])c2c1O.
What is the InChIKey of methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate?
The InChIKey is UZISHZSKWISTFR-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/h2-4,7-9,11,13,17,23,29H,5-6,10,12H2,1H3.
What are the key properties of methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate?
methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate has a molecular weight of 476.43 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate is sourced from PubChem (CID 90828972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).