7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene

C34H51N2O9S- — CID 174425572

IUPAC7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCN(NC(=O)OC(C)(C)C)S(=O)[O-])cc1
InChIInChI=1S/C34H52N2O9S/c1-33(2,3)45-32(37)35-36(46(38)39)21-13-11-9-7-8-10-12-14-30-29-20-19-28(44-25-41-6)22-31(29)42-23-34(30,4)26-15-17-27(18-16-26)43-24-40-5/h15-20,22,30H,7-14,21,23-25H2,1-6H3,(H,35,37)(H,38,39)/p-1
InChIKeyAOBAQBVQTRNYRF-UHFFFAOYSA-M
MW663.85 g/mol
LogP6.74
Rot. Bonds19

About 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene

7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene (PubChem CID 174425572) has the molecular formula C34H51N2O9S- and a molecular weight of 663.85 g/mol. Its IUPAC name is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene.

Molecular Properties

Compound Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene
PubChem CID174425572
Molecular FormulaC34H51N2O9S-
Molecular Weight663.85 g/mol
Exact Mass663.33
IUPAC Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCN(NC(=O)OC(C)(C)C)S(=O)[O-])cc1
InChIInChI=1S/C34H52N2O9S/c1-33(2,3)45-32(37)35-36(46(38)39)21-13-11-9-7-8-10-12-14-30-29-20-19-28(44-25-41-6)22-31(29)42-23-34(30,4)26-15-17-27(18-16-26)43-24-40-5/h15-20,22,30H,7-14,21,23-25H2,1-6H3,(H,35,37)(H,38,39)/p-1
InChIKeyAOBAQBVQTRNYRF-UHFFFAOYSA-M
XLogP6.74
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene?
The IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene (CID 174425572) is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene.
What is the SMILES notation for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene?
The canonical SMILES for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCN(NC(=O)OC(C)(C)C)S(=O)[O-])cc1.
What is the InChIKey of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene?
The InChIKey is AOBAQBVQTRNYRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H52N2O9S/c1-33(2,3)45-32(37)35-36(46(38)39)21-13-11-9-7-8-10-12-14-30-29-20-19-28(44-25-41-6)22-31(29)42-23-34(30,4)26-15-17-27(18-16-26)43-24-40-5/h15-20,22,30H,7-14,21,23-25H2,1-6H3,(H,35,37)(H,38,39)/p-1.
What are the key properties of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene?
7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene has a molecular weight of 663.85 g/mol, XLogP of 6.74, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-[[(2-methylpropan-2-yl)oxycarbonylamino]-sulfinatoamino]nonyl]-2,4-dihydrochromene is sourced from PubChem (CID 174425572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).