benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate

C26H24N2O5 — CID 70005691

IUPACbenzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate
SMILESCOC(=O)c1cc2cc(C(=O)OCc3ccccc3)ccc2cc1O.Nc1ccc(N)cc1
InChIInChI=1S/C20H16O5.C6H8N2/c1-24-20(23)17-10-16-9-15(8-7-14(16)11-18(17)21)19(22)25-12-13-5-3-2-4-6-13;7-5-1-2-6(8)4-3-5/h2-11,21H,12H2,1H3;1-4H,7-8H2
InChIKeyCTQOXRMJLHCYCG-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.54
Rot. Bonds4

About benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate

benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate (PubChem CID 70005691) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate.

Molecular Properties

Compound Namebenzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate
PubChem CID70005691
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Namebenzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate
SMILESCOC(=O)c1cc2cc(C(=O)OCc3ccccc3)ccc2cc1O.Nc1ccc(N)cc1
InChIInChI=1S/C20H16O5.C6H8N2/c1-24-20(23)17-10-16-9-15(8-7-14(16)11-18(17)21)19(22)25-12-13-5-3-2-4-6-13;7-5-1-2-6(8)4-3-5/h2-11,21H,12H2,1H3;1-4H,7-8H2
InChIKeyCTQOXRMJLHCYCG-UHFFFAOYSA-N
XLogP4.54
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 895058
methyl 7-carbamoyl-3-hydroxynaphthalene-2-carboxylate
CID 24890587
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 3-aminobenzoate;methanol
CID 142867139
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
CID 129035660
ethyl 4-aminobenzoate;methyl 2-hydroxybenzoate
CID 11186177
(4-fluorophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 977864
(4-methylsulfanylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 7891532
dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
CID 20755865
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate?
The IUPAC name of benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate (CID 70005691) is benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate.
What is the SMILES notation for benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate?
The canonical SMILES for benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate is COC(=O)c1cc2cc(C(=O)OCc3ccccc3)ccc2cc1O.Nc1ccc(N)cc1.
What is the InChIKey of benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate?
The InChIKey is CTQOXRMJLHCYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5.C6H8N2/c1-24-20(23)17-10-16-9-15(8-7-14(16)11-18(17)21)19(22)25-12-13-5-3-2-4-6-13;7-5-1-2-6(8)4-3-5/h2-11,21H,12H2,1H3;1-4H,7-8H2.
What are the key properties of benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate?
benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;7-O-benzyl 2-O-methyl 3-hydroxynaphthalene-2,7-dicarboxylate is sourced from PubChem (CID 70005691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).