1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide

C36H28N6O7 — CID 177388501

IUPAC1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1ccc(Oc2cc(C(=O)N/N=C/c3ccccc3O)cc(C(=O)N/N=C/c3ccccc3O)c2)cc1
InChIInChI=1S/C36H28N6O7/c43-31-10-4-1-7-24(31)20-37-40-34(46)23-13-15-29(16-14-23)49-30-18-27(35(47)41-38-21-25-8-2-5-11-32(25)44)17-28(19-30)36(48)42-39-22-26-9-3-6-12-33(26)45/h1-22,43-45H,(H,40,46)(H,41,47)(H,42,48)/b37-20+,38-21+,39-22+
InChIKeyPTWODRCJHCYYLH-IIDLNTKJSA-N
MW656.66 g/mol
LogP4.89
Rot. Bonds11

About 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide

1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide (PubChem CID 177388501) has the molecular formula C36H28N6O7 and a molecular weight of 656.66 g/mol. Its IUPAC name is 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide
PubChem CID177388501
Molecular FormulaC36H28N6O7
Molecular Weight656.66 g/mol
Exact Mass656.20
IUPAC Name1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1ccc(Oc2cc(C(=O)N/N=C/c3ccccc3O)cc(C(=O)N/N=C/c3ccccc3O)c2)cc1
InChIInChI=1S/C36H28N6O7/c43-31-10-4-1-7-24(31)20-37-40-34(46)23-13-15-29(16-14-23)49-30-18-27(35(47)41-38-21-25-8-2-5-11-32(25)44)17-28(19-30)36(48)42-39-22-26-9-3-6-12-33(26)45/h1-22,43-45H,(H,40,46)(H,41,47)(H,42,48)/b37-20+,38-21+,39-22+
InChIKeyPTWODRCJHCYYLH-IIDLNTKJSA-N
XLogP4.89
TPSA194.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 584655
3,5-dihydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135708473
N-[(E)-(2-hydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135608250
N-[(2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 827697
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755
N-[(E)-benzylideneamino]-4-[4-[[(E)-benzylideneamino]carbamoyl]phenoxy]benzamide
CID 44621271
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[4-[[(Z)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]sulfonylbenzamide
CID 135489914
[4-[[(2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-dimethylazanium
CID 146938303
4-(2-anilino-2-oxoethoxy)-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 3595179
4-[(3-bromophenyl)methoxy]-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135601126
3-hydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-5-methylbenzamide
CID 172933707
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 136593098

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide (CID 177388501) is 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide is O=C(N/N=C/c1ccccc1O)c1ccc(Oc2cc(C(=O)N/N=C/c3ccccc3O)cc(C(=O)N/N=C/c3ccccc3O)c2)cc1.
What is the InChIKey of 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide?
The InChIKey is PTWODRCJHCYYLH-IIDLNTKJSA-N. The full InChI is InChI=1S/C36H28N6O7/c43-31-10-4-1-7-24(31)20-37-40-34(46)23-13-15-29(16-14-23)49-30-18-27(35(47)41-38-21-25-8-2-5-11-32(25)44)17-28(19-30)36(48)42-39-22-26-9-3-6-12-33(26)45/h1-22,43-45H,(H,40,46)(H,41,47)(H,42,48)/b37-20+,38-21+,39-22+.
What are the key properties of 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide?
1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide has a molecular weight of 656.66 g/mol, XLogP of 4.89, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(E)-(2-hydroxyphenyl)methylideneamino]-5-[4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]phenoxy]benzene-1,3-dicarboxamide is sourced from PubChem (CID 177388501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).