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

C29H29ClN2O5 — CID 51350516

IUPAC3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OCC2CCC(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H29ClN2O5/c30-24-13-11-23(12-14-24)29(37-19-22-7-5-21(18-33)6-8-22)27-4-2-1-3-26(27)28(34)31(29)17-20-9-15-25(16-10-20)32(35)36/h1-4,9-16,21-22,33H,5-8,17-19H2
InChIKeyKLCITVQDFSSVKO-UHFFFAOYSA-N
MW521.01 g/mol
LogP5.92
Rot. Bonds8

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

3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 51350516) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID51350516
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OCC2CCC(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H29ClN2O5/c30-24-13-11-23(12-14-24)29(37-19-22-7-5-21(18-33)6-8-22)27-4-2-1-3-26(27)28(34)31(29)17-20-9-15-25(16-10-20)32(35)36/h1-4,9-16,21-22,33H,5-8,17-19H2
InChIKeyKLCITVQDFSSVKO-UHFFFAOYSA-N
XLogP5.92
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.92
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

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CID 44595605
CID 44595606
CID 44595606
CID 44595608
CID 44595608
CID 44595609
CID 44595609
CID 44595744
CID 44595744
CID 44595745
CID 44595745
CID 44595746
CID 44595746
CID 51350515
CID 51350515

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 51350516) is 3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(OCC2CCC(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is KLCITVQDFSSVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c30-24-13-11-23(12-14-24)29(37-19-22-7-5-21(18-33)6-8-22)27-4-2-1-3-26(27)28(34)31(29)17-20-9-15-25(16-10-20)32(35)36/h1-4,9-16,21-22,33H,5-8,17-19H2.
What are the key properties of 3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 521.01 g/mol, XLogP of 5.92, 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-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 51350516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).