methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate

C34H22N2O8 — CID 166920690

IUPACmethyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate
SMILESCOC(=O)c1cc(OC=O)cc(-c2c3ccccc3c(-c3cc(OC=O)cc(C(=O)OC)c3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C34H22N2O8/c1-41-33(39)21-11-19(13-23(15-21)43-17-37)29-25-7-3-4-8-26(25)30(32-31(29)35-27-9-5-6-10-28(27)36-32)20-12-22(34(40)42-2)16-24(14-20)44-18-38/h3-18H,1-2H3
InChIKeyDVBHISWLXPNPDI-UHFFFAOYSA-N
MW586.56 g/mol
LogP5.91
Rot. Bonds8

About methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate

methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate (PubChem CID 166920690) has the molecular formula C34H22N2O8 and a molecular weight of 586.56 g/mol. Its IUPAC name is methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate
PubChem CID166920690
Molecular FormulaC34H22N2O8
Molecular Weight586.56 g/mol
Exact Mass586.14
IUPAC Namemethyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate
SMILESCOC(=O)c1cc(OC=O)cc(-c2c3ccccc3c(-c3cc(OC=O)cc(C(=O)OC)c3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C34H22N2O8/c1-41-33(39)21-11-19(13-23(15-21)43-17-37)29-25-7-3-4-8-26(25)30(32-31(29)35-27-9-5-6-10-28(27)36-32)20-12-22(34(40)42-2)16-24(14-20)44-18-38/h3-18H,1-2H3
InChIKeyDVBHISWLXPNPDI-UHFFFAOYSA-N
XLogP5.91
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate with MolForge

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Related Compounds

methyl 3-formyloxy-5-methylbenzoate
CID 170179005
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
methyl 4-(14-phenylpentacen-5-yl)benzoate
CID 102261293
methyl phenazine-2-carboxylate
CID 617185
dimethyl 5-ethenoxybenzene-1,3-dicarboxylate
CID 130409792
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate
CID 37242161
methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate
CID 152544816
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
methyl acridine-9-carboxylate
CID 21211
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
methyl 6-methyl-4H-pyrido[3,2-a]carbazole-2-carboxylate
CID 136695301

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate?
The IUPAC name of methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate (CID 166920690) is methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate.
What is the SMILES notation for methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate?
The canonical SMILES for methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate is COC(=O)c1cc(OC=O)cc(-c2c3ccccc3c(-c3cc(OC=O)cc(C(=O)OC)c3)c3nc4ccccc4nc23)c1.
What is the InChIKey of methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate?
The InChIKey is DVBHISWLXPNPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2O8/c1-41-33(39)21-11-19(13-23(15-21)43-17-37)29-25-7-3-4-8-26(25)30(32-31(29)35-27-9-5-6-10-28(27)36-32)20-12-22(34(40)42-2)16-24(14-20)44-18-38/h3-18H,1-2H3.
What are the key properties of methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate?
methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate has a molecular weight of 586.56 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyloxy-5-[6-(3-formyloxy-5-methoxycarbonylphenyl)benzo[b]phenazin-11-yl]benzoate is sourced from PubChem (CID 166920690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).