[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone

C32H30N2O5 — CID 66672501

IUPAC[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc([N+](=O)[O-])cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C32H30N2O5/c1-22(2)28-16-29(32(35)33-18-25-13-14-27(34(36)37)15-26(25)19-33)31(39-21-24-11-7-4-8-12-24)17-30(28)38-20-23-9-5-3-6-10-23/h3-17,22H,18-21H2,1-2H3
InChIKeyCATBMCDNRAJIQT-UHFFFAOYSA-N
MW522.60 g/mol
LogP7.03
Rot. Bonds9

About [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone

[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 66672501) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone
PubChem CID66672501
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc([N+](=O)[O-])cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C32H30N2O5/c1-22(2)28-16-29(32(35)33-18-25-13-14-27(34(36)37)15-26(25)19-33)31(39-21-24-11-7-4-8-12-24)17-30(28)38-20-23-9-5-3-6-10-23/h3-17,22H,18-21H2,1-2H3
InChIKeyCATBMCDNRAJIQT-UHFFFAOYSA-N
XLogP7.03
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 57.03
H-Bond Donors ≤ 50
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

methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46914879
2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 178031044
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 46915491
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
N-[2-(morpholine-4-carbonyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 146316459
(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone
CID 17368945
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 90997063

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone (CID 66672501) is [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc([N+](=O)[O-])cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is CATBMCDNRAJIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-22(2)28-16-29(32(35)33-18-25-13-14-27(34(36)37)15-26(25)19-33)31(39-21-24-11-7-4-8-12-24)17-30(28)38-20-23-9-5-3-6-10-23/h3-17,22H,18-21H2,1-2H3.
What are the key properties of [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone?
[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 522.60 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 66672501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).