(2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium

C22H25N2O7+ — CID 145476443

IUPAC(2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium
SMILESC=[N+](C(=O)c1ccc(NC(=O)OC(C)(C)C)c(OC)c1)c1ccc(C(=O)OC)cc1O
InChIInChI=1S/C22H24N2O7/c1-22(2,3)31-21(28)23-15-9-7-13(12-18(15)29-5)19(26)24(4)16-10-8-14(11-17(16)25)20(27)30-6/h7-12H,4H2,1-3,5-6H3,(H-,23,25,26,28)/p+1
InChIKeyPGIJULJVEKDEBG-UHFFFAOYSA-O
MW429.45 g/mol
LogP3.72
Rot. Bonds5

About (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium

(2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium (PubChem CID 145476443) has the molecular formula C22H25N2O7+ and a molecular weight of 429.45 g/mol. Its IUPAC name is (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium.

Molecular Properties

Compound Name(2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium
PubChem CID145476443
Molecular FormulaC22H25N2O7+
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name(2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium
SMILESC=[N+](C(=O)c1ccc(NC(=O)OC(C)(C)C)c(OC)c1)c1ccc(C(=O)OC)cc1O
InChIInChI=1S/C22H24N2O7/c1-22(2,3)31-21(28)23-15-9-7-13(12-18(15)29-5)19(26)24(4)16-10-8-14(11-17(16)25)20(27)30-6/h7-12H,4H2,1-3,5-6H3,(H-,23,25,26,28)/p+1
InChIKeyPGIJULJVEKDEBG-UHFFFAOYSA-O
XLogP3.72
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium?
The IUPAC name of (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium (CID 145476443) is (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium.
What is the SMILES notation for (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium?
The canonical SMILES for (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium is C=[N+](C(=O)c1ccc(NC(=O)OC(C)(C)C)c(OC)c1)c1ccc(C(=O)OC)cc1O.
What is the InChIKey of (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium?
The InChIKey is PGIJULJVEKDEBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O7/c1-22(2,3)31-21(28)23-15-9-7-13(12-18(15)29-5)19(26)24(4)16-10-8-14(11-17(16)25)20(27)30-6/h7-12H,4H2,1-3,5-6H3,(H-,23,25,26,28)/p+1.
What are the key properties of (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium?
(2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium has a molecular weight of 429.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium is sourced from PubChem (CID 145476443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).