N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide

C28H32N2O4 — CID 18551378

IUPACN-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3cccc(NC=O)c3O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C28H32N2O4/c1-27(2,3)18-10-15-24(22(16-18)28(4,5)6)34-20-13-11-19(12-14-20)30-26(33)21-8-7-9-23(25(21)32)29-17-31/h7-17,32H,1-6H3,(H,29,31)(H,30,33)
InChIKeyPORLXPJBUUQOMR-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.60
Rot. Bonds6

About N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide

N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide (PubChem CID 18551378) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide
PubChem CID18551378
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3cccc(NC=O)c3O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C28H32N2O4/c1-27(2,3)18-10-15-24(22(16-18)28(4,5)6)34-20-13-11-19(12-14-20)30-26(33)21-8-7-9-23(25(21)32)29-17-31/h7-17,32H,1-6H3,(H,29,31)(H,30,33)
InChIKeyPORLXPJBUUQOMR-UHFFFAOYSA-N
XLogP6.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-formamido-2-hydroxy-N-(4-phenylphenyl)benzamide
CID 18551363
2-(2,4-ditert-butylphenoxy)-N-(4-phenoxyphenyl)acetamide
CID 17356474
4-acetamido-1-hydroxy-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]naphthalene-2-carboxamide
CID 3901259
1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide
CID 70017205
1-hydroxy-4-iodo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]naphthalene-2-carboxamide
CID 3949960
N-(4-tert-butylphenyl)-2-(methylamino)benzamide
CID 60706403
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17350098
N-[3-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17234915
4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 1230927
4-tert-butyl-N-[4-(3-fluorophenoxy)phenyl]benzamide
CID 142594929

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide?
The IUPAC name of N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide (CID 18551378) is N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide.
What is the SMILES notation for N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide?
The canonical SMILES for N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide is CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3cccc(NC=O)c3O)cc2)c(C(C)(C)C)c1.
What is the InChIKey of N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide?
The InChIKey is PORLXPJBUUQOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-27(2,3)18-10-15-24(22(16-18)28(4,5)6)34-20-13-11-19(12-14-20)30-26(33)21-8-7-9-23(25(21)32)29-17-31/h7-17,32H,1-6H3,(H,29,31)(H,30,33).
What are the key properties of N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide?
N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide has a molecular weight of 460.57 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-ditert-butylphenoxy)phenyl]-3-formamido-2-hydroxybenzamide is sourced from PubChem (CID 18551378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).