[4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate

C42H28N2O8 — CID 58445021

IUPAC[4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate
SMILESO=C(Nc1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1)c1cccc(C(=O)Oc2ccc(NC(=O)c3ccc4cc(O)ccc4c3)cc2)c1
InChIInChI=1S/C42H28N2O8/c45-35-14-8-25-20-30(6-4-27(25)23-35)40(48)44-34-12-16-37(17-13-34)51-41(49)31-3-1-2-29(22-31)39(47)43-33-10-18-38(19-11-33)52-42(50)32-7-5-28-24-36(46)15-9-26(28)21-32/h1-24,45-46H,(H,43,47)(H,44,48)
InChIKeyPRKALUQRKMBQCO-UHFFFAOYSA-N
MW688.69 g/mol
LogP8.35
Rot. Bonds8

About [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate

[4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate (PubChem CID 58445021) has the molecular formula C42H28N2O8 and a molecular weight of 688.69 g/mol. Its IUPAC name is [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate
PubChem CID58445021
Molecular FormulaC42H28N2O8
Molecular Weight688.69 g/mol
Exact Mass688.18
IUPAC Name[4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate
SMILESO=C(Nc1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1)c1cccc(C(=O)Oc2ccc(NC(=O)c3ccc4cc(O)ccc4c3)cc2)c1
InChIInChI=1S/C42H28N2O8/c45-35-14-8-25-20-30(6-4-27(25)23-35)40(48)44-34-12-16-37(17-13-34)51-41(49)31-3-1-2-29(22-31)39(47)43-33-10-18-38(19-11-33)52-42(50)32-7-5-28-24-36(46)15-9-26(28)21-32/h1-24,45-46H,(H,43,47)(H,44,48)
InChIKeyPRKALUQRKMBQCO-UHFFFAOYSA-N
XLogP8.35
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate with MolForge

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Related Compounds

phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
N-(4-bromophenyl)-6-hydroxynaphthalene-2-carboxamide
CID 118728727
(4-benzamidophenyl) benzoate
CID 569583
[4-(6-hydroxynaphthalene-2-carbonyl)oxyphenyl] 6-methylnaphthalene-2-carboxylate
CID 89329145
methyl 4-[(3-hydroxybenzoyl)amino]benzoate
CID 43404225
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414
ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid
CID 90113672
[4-[[4-[(3-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]phenyl] acetate
CID 3881325
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
methyl 3-(naphthalen-2-ylcarbamoyl)benzoate
CID 17232043
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate (CID 58445021) is [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate is O=C(Nc1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1)c1cccc(C(=O)Oc2ccc(NC(=O)c3ccc4cc(O)ccc4c3)cc2)c1.
What is the InChIKey of [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate?
The InChIKey is PRKALUQRKMBQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O8/c45-35-14-8-25-20-30(6-4-27(25)23-35)40(48)44-34-12-16-37(17-13-34)51-41(49)31-3-1-2-29(22-31)39(47)43-33-10-18-38(19-11-33)52-42(50)32-7-5-28-24-36(46)15-9-26(28)21-32/h1-24,45-46H,(H,43,47)(H,44,48).
What are the key properties of [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate?
[4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate has a molecular weight of 688.69 g/mol, XLogP of 8.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[4-[(6-hydroxynaphthalene-2-carbonyl)amino]phenoxy]carbonylbenzoyl]amino]phenyl] 6-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 58445021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).