2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid

C30H25NO12 — CID 59935700

IUPAC2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid
SMILESCc1cccc(COO)c1COOc1ccc(OCOc2ccc(OC(=O)c3c(C(=O)O)cccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H25NO12/c1-19-4-2-5-20(16-40-37)26(19)17-41-43-24-14-10-22(11-15-24)39-18-38-21-8-12-23(13-9-21)42-30(34)28-25(29(32)33)6-3-7-27(28)31(35)36/h2-15,37H,16-18H2,1H3,(H,32,33)
InChIKeyAVYOSLLYLGRXCV-UHFFFAOYSA-N
MW591.53 g/mol
LogP5.74
Rot. Bonds14

About 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid

2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid (PubChem CID 59935700) has the molecular formula C30H25NO12 and a molecular weight of 591.53 g/mol. Its IUPAC name is 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid
PubChem CID59935700
Molecular FormulaC30H25NO12
Molecular Weight591.53 g/mol
Exact Mass591.14
IUPAC Name2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid
SMILESCc1cccc(COO)c1COOc1ccc(OCOc2ccc(OC(=O)c3c(C(=O)O)cccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H25NO12/c1-19-4-2-5-20(16-40-37)26(19)17-41-43-24-14-10-22(11-15-24)39-18-38-21-8-12-23(13-9-21)42-30(34)28-25(29(32)33)6-3-7-27(28)31(35)36/h2-15,37H,16-18H2,1H3,(H,32,33)
InChIKeyAVYOSLLYLGRXCV-UHFFFAOYSA-N
XLogP5.74
TPSA173.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid with MolForge

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Related Compounds

2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid
CID 5116102
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733379
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid
CID 20732967
CID 70569621
CID 70569621
2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
CID 59935889
2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid
CID 59936134
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid?
The IUPAC name of 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid (CID 59935700) is 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid?
The canonical SMILES for 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid is Cc1cccc(COO)c1COOc1ccc(OCOc2ccc(OC(=O)c3c(C(=O)O)cccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid?
The InChIKey is AVYOSLLYLGRXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO12/c1-19-4-2-5-20(16-40-37)26(19)17-41-43-24-14-10-22(11-15-24)39-18-38-21-8-12-23(13-9-21)42-30(34)28-25(29(32)33)6-3-7-27(28)31(35)36/h2-15,37H,16-18H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid?
2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid has a molecular weight of 591.53 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid is sourced from PubChem (CID 59935700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).