methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate

C30H31NO8 — CID 142175002

IUPACmethyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate
SMILESCCCCCCCNC(=O)c1ccc(C(=O)OOC)c(-c2c3ccc(=O)cc-3oc3cc(OOC)ccc23)c1
InChIInChI=1S/C30H31NO8/c1-4-5-6-7-8-15-31-29(33)19-9-12-22(30(34)39-36-3)25(16-19)28-23-13-10-20(32)17-26(23)37-27-18-21(38-35-2)11-14-24(27)28/h9-14,16-18H,4-8,15H2,1-3H3,(H,31,33)
InChIKeyDOFOHHRWIMKEQL-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.92
Rot. Bonds12

About methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate

methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate (PubChem CID 142175002) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate.

Molecular Properties

Compound Namemethyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate
PubChem CID142175002
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Namemethyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate
SMILESCCCCCCCNC(=O)c1ccc(C(=O)OOC)c(-c2c3ccc(=O)cc-3oc3cc(OOC)ccc23)c1
InChIInChI=1S/C30H31NO8/c1-4-5-6-7-8-15-31-29(33)19-9-12-22(30(34)39-36-3)25(16-19)28-23-13-10-20(32)17-26(23)37-27-18-21(38-35-2)11-14-24(27)28/h9-14,16-18H,4-8,15H2,1-3H3,(H,31,33)
InChIKeyDOFOHHRWIMKEQL-UHFFFAOYSA-N
XLogP5.92
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 59113869
2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 89165092
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate
CID 89490490
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
4-[[5-carboxy-5-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102014807

Frequently Asked Questions

What is the IUPAC name of methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate?
The IUPAC name of methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate (CID 142175002) is methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate.
What is the SMILES notation for methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate?
The canonical SMILES for methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate is CCCCCCCNC(=O)c1ccc(C(=O)OOC)c(-c2c3ccc(=O)cc-3oc3cc(OOC)ccc23)c1.
What is the InChIKey of methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate?
The InChIKey is DOFOHHRWIMKEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8/c1-4-5-6-7-8-15-31-29(33)19-9-12-22(30(34)39-36-3)25(16-19)28-23-13-10-20(32)17-26(23)37-27-18-21(38-35-2)11-14-24(27)28/h9-14,16-18H,4-8,15H2,1-3H3,(H,31,33).
What are the key properties of methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate?
methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate has a molecular weight of 533.58 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate is sourced from PubChem (CID 142175002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).