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

C30H31ClN2O5 — CID 56658038

IUPAC6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN2O5/c1-28(2,3)22-8-13-26-25(16-22)27(35)32(17-20-4-11-24(12-5-20)33(36)37)30(26,21-6-9-23(31)10-7-21)38-19-29(18-34)14-15-29/h4-13,16,34H,14-15,17-19H2,1-3H3
InChIKeyYCUXMKVBHKDTAX-UHFFFAOYSA-N
MW535.04 g/mol
LogP6.19
Rot. Bonds8

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

6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 56658038) has the molecular formula C30H31ClN2O5 and a molecular weight of 535.04 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID56658038
Molecular FormulaC30H31ClN2O5
Molecular Weight535.04 g/mol
Exact Mass534.19
IUPAC Name6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN2O5/c1-28(2,3)22-8-13-26-25(16-22)27(35)32(17-20-4-11-24(12-5-20)33(36)37)30(26,21-6-9-23(31)10-7-21)38-19-29(18-34)14-15-29/h4-13,16,34H,14-15,17-19H2,1-3H3
InChIKeyYCUXMKVBHKDTAX-UHFFFAOYSA-N
XLogP6.19
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 56.19
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

(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 86763270
3-(4-Chlorophenyl)-3-(3-hydroxycyclopentyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 11591070
(+/-)-(Z)-3-(4-Chlorophenyl)-3-(4-hydroxybut-2-enyloxy)-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one
CID 44595462
(+/-)-trans-3-(4-Chlorophenyl)-3-(5-hydroxycyclooctyloxy)-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one
CID 44595463
3-(4-Chloro-phenyl)-3-(3-hydroxy-2,2-dimethyl-propoxy)-2-(4-nitro-benzyl)-2,3-dihydro-isoindol-1-one
CID 44595605
3-(4-Chlorophenyl)-3-(4-hydroxybut-2-ynyloxy)-2-(4-nitrobenzyl)-2,3 dihydroisoindol-1-one
CID 44595606
US8618158, Ncl-00010496
CID 44595608
5-Tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595609
3-(4-Chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595744
3-(4-Chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595745
US8618158, Ncl-00013774
CID 44595746
3-(4-Chlorophenyl)-3-(4-hydroxymethylbenzyloxy)-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one
CID 51350515

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 56658038) is 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is YCUXMKVBHKDTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O5/c1-28(2,3)22-8-13-26-25(16-22)27(35)32(17-20-4-11-24(12-5-20)33(36)37)30(26,21-6-9-23(31)10-7-21)38-19-29(18-34)14-15-29/h4-13,16,34H,14-15,17-19H2,1-3H3.
What are the key properties of 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 535.04 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 56658038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).