2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione

C23H18N2O5 — CID 139959535

IUPAC2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(OCc2ccccc2CN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H18N2O5/c1-15-12-18(10-11-21(15)25(28)29)30-14-17-7-3-2-6-16(17)13-24-22(26)19-8-4-5-9-20(19)23(24)27/h2-12H,13-14H2,1H3
InChIKeyZQQAYHATBRDVCU-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.28
Rot. Bonds6

About 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 139959535) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID139959535
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(OCc2ccccc2CN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H18N2O5/c1-15-12-18(10-11-21(15)25(28)29)30-14-17-7-3-2-6-16(17)13-24-22(26)19-8-4-5-9-20(19)23(24)27/h2-12H,13-14H2,1H3
InChIKeyZQQAYHATBRDVCU-UHFFFAOYSA-N
XLogP4.28
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.28
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium
CID 91136842
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate
CID 7290784
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 4594094
5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine
CID 103057914

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione (CID 139959535) is 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione is Cc1cc(OCc2ccccc2CN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is ZQQAYHATBRDVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-15-12-18(10-11-21(15)25(28)29)30-14-17-7-3-2-6-16(17)13-24-22(26)19-8-4-5-9-20(19)23(24)27/h2-12H,13-14H2,1H3.
What are the key properties of 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione?
2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 402.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).