3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one

C29H29ClN2O5 — CID 44595463

IUPAC3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OC2CCCC(O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H29ClN2O5/c30-22-15-13-21(14-16-22)29(37-25-7-3-5-24(33)6-4-8-25)27-10-2-1-9-26(27)28(34)31(29)19-20-11-17-23(18-12-20)32(35)36/h1-2,9-18,24-25,33H,3-8,19H2
InChIKeyPLMKMNORAQBERX-UHFFFAOYSA-N
MW521.01 g/mol
LogP6.21
Rot. Bonds6

About 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 44595463) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID44595463
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OC2CCCC(O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H29ClN2O5/c30-22-15-13-21(14-16-22)29(37-25-7-3-5-24(33)6-4-8-25)27-10-2-1-9-26(27)28(34)31(29)19-20-11-17-23(18-12-20)32(35)36/h1-2,9-18,24-25,33H,3-8,19H2
InChIKeyPLMKMNORAQBERX-UHFFFAOYSA-N
XLogP6.21
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 56.21
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
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
3-(4-Chlorophenyl)-3-(4-hydroxymethylcyclohexylmethoxy)-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one
CID 51350516

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 44595463) is 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(OC2CCCC(O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is PLMKMNORAQBERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c30-22-15-13-21(14-16-22)29(37-25-7-3-5-24(33)6-4-8-25)27-10-2-1-9-26(27)28(34)31(29)19-20-11-17-23(18-12-20)32(35)36/h1-2,9-18,24-25,33H,3-8,19H2.
What are the key properties of 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 521.01 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(5-hydroxycyclooctyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 44595463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).