3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

C26H22ClFN2O5 — CID 44595608

IUPAC3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2cc(F)ccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22ClFN2O5/c27-19-5-3-18(4-6-19)26(35-16-25(15-31)11-12-25)23-10-7-20(28)13-22(23)24(32)29(26)14-17-1-8-21(9-2-17)30(33)34/h1-10,13,31H,11-12,14-16H2
InChIKeyNWINZFXRUSOEIC-UHFFFAOYSA-N
MW496.92 g/mol
LogP5.03
Rot. Bonds8

About 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 44595608) has the molecular formula C26H22ClFN2O5 and a molecular weight of 496.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID44595608
Molecular FormulaC26H22ClFN2O5
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC Name3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2cc(F)ccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22ClFN2O5/c27-19-5-3-18(4-6-19)26(35-16-25(15-31)11-12-25)23-10-7-20(28)13-22(23)24(32)29(26)14-17-1-8-21(9-2-17)30(33)34/h1-10,13,31H,11-12,14-16H2
InChIKeyNWINZFXRUSOEIC-UHFFFAOYSA-N
XLogP5.03
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

CID 86763270
CID 86763270
CID 11591070
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CID 44595462
CID 44595462
CID 44595463
CID 44595463
CID 44595605
CID 44595605
CID 44595606
CID 44595606
CID 44595609
CID 44595609
CID 44595744
CID 44595744
CID 44595745
CID 44595745
CID 44595746
CID 44595746
CID 51350515
CID 51350515
CID 51350516
CID 51350516

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 44595608) is 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2cc(F)ccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is NWINZFXRUSOEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O5/c27-19-5-3-18(4-6-19)26(35-16-25(15-31)11-12-25)23-10-7-20(28)13-22(23)24(32)29(26)14-17-1-8-21(9-2-17)30(33)34/h1-10,13,31H,11-12,14-16H2.
What are the key properties of 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 496.92 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 44595608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).