N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide

C35H24N2O5 — CID 3683950

IUPACN-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide
SMILESO=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
InChIKeyOTADGXGGNIAKDM-UHFFFAOYSA-N
MW552.59 g/mol
LogP7.14
Rot. Bonds6

About N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide

N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide (PubChem CID 3683950) has the molecular formula C35H24N2O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide
PubChem CID3683950
Molecular FormulaC35H24N2O5
Molecular Weight552.59 g/mol
Exact Mass552.17
IUPAC NameN-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide
SMILESO=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
InChIKeyOTADGXGGNIAKDM-UHFFFAOYSA-N
XLogP7.14
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide (CID 3683950) is N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide is O=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1.
What is the InChIKey of N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide?
The InChIKey is OTADGXGGNIAKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42).
What are the key properties of N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide?
N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide has a molecular weight of 552.59 g/mol, XLogP of 7.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[4-hydroxy-3-(naphthalene-1-carbonylamino)benzoyl]phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3683950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).