3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one

C27H25ClN2O5 — CID 44595744

IUPAC3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESCc1ccc2c(c1)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C27H25ClN2O5/c1-18-2-11-23-24(14-18)27(20-5-7-21(28)8-6-20,35-17-26(16-31)12-13-26)29(25(23)32)15-19-3-9-22(10-4-19)30(33)34/h2-11,14,31H,12-13,15-17H2,1H3
InChIKeyWYZAIUCULDUWHO-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.20
Rot. Bonds8

About 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 44595744) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID44595744
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESCc1ccc2c(c1)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C27H25ClN2O5/c1-18-2-11-23-24(14-18)27(20-5-7-21(28)8-6-20,35-17-26(16-31)12-13-26)29(25(23)32)15-19-3-9-22(10-4-19)30(33)34/h2-11,14,31H,12-13,15-17H2,1H3
InChIKeyWYZAIUCULDUWHO-UHFFFAOYSA-N
XLogP5.20
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.20
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
CID 11591070
CID 44595462
CID 44595462
CID 44595463
CID 44595463
CID 44595605
CID 44595605
CID 44595606
CID 44595606
CID 44595608
CID 44595608
CID 44595609
CID 44595609
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)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 44595744) is 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one is Cc1ccc2c(c1)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is WYZAIUCULDUWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-18-2-11-23-24(14-18)27(20-5-7-21(28)8-6-20,35-17-26(16-31)12-13-26)29(25(23)32)15-19-3-9-22(10-4-19)30(33)34/h2-11,14,31H,12-13,15-17H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 492.96 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 44595744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).