methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate

C20H17N3O4 — CID 118729853

IUPACmethyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C20H17N3O4/c1-26-18(24)15-3-2-14-11-17(9-6-13(14)10-15)27-19(25)12-4-7-16(8-5-12)23-20(21)22/h2-11H,1H3,(H4,21,22,23)
InChIKeyDVNNDDZBSYOOIJ-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.75
Rot. Bonds4

About methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate

methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 118729853) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate
PubChem CID118729853
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C20H17N3O4/c1-26-18(24)15-3-2-14-11-17(9-6-13(14)10-15)27-19(25)12-4-7-16(8-5-12)23-20(21)22/h2-11H,1H3,(H4,21,22,23)
InChIKeyDVNNDDZBSYOOIJ-UHFFFAOYSA-N
XLogP2.75
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate (CID 118729853) is methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate is COC(=O)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.
What is the InChIKey of methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is DVNNDDZBSYOOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-26-18(24)15-3-2-14-11-17(9-6-13(14)10-15)27-19(25)12-4-7-16(8-5-12)23-20(21)22/h2-11H,1H3,(H4,21,22,23).
What are the key properties of methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate?
methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 118729853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).