4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide

C33H29ClN2O2 — CID 2391842

IUPAC4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)NN=Cc3c4ccccc4c(Cl)c4ccccc34)cc2)cc1
InChIInChI=1S/C33H29ClN2O2/c1-33(2,3)24-16-18-25(19-17-24)38-21-22-12-14-23(15-13-22)32(37)36-35-20-30-26-8-4-6-10-28(26)31(34)29-11-7-5-9-27(29)30/h4-20H,21H2,1-3H3,(H,36,37)
InChIKeyOCLFZLGUKCNIID-UHFFFAOYSA-N
MW521.06 g/mol
LogP8.29
Rot. Bonds6

About 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide

4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide (PubChem CID 2391842) has the molecular formula C33H29ClN2O2 and a molecular weight of 521.06 g/mol. Its IUPAC name is 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide
PubChem CID2391842
Molecular FormulaC33H29ClN2O2
Molecular Weight521.06 g/mol
Exact Mass520.19
IUPAC Name4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)NN=Cc3c4ccccc4c(Cl)c4ccccc34)cc2)cc1
InChIInChI=1S/C33H29ClN2O2/c1-33(2,3)24-16-18-25(19-17-24)38-21-22-12-14-23(15-13-22)32(37)36-35-20-30-26-8-4-6-10-28(26)31(34)29-11-7-5-9-27(29)30/h4-20H,21H2,1-3H3,(H,36,37)
InChIKeyOCLFZLGUKCNIID-UHFFFAOYSA-N
XLogP8.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 6903402
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-(phenoxymethyl)benzamide
CID 8518234
methyl 4-[[2-[(Z)-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6057527
4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide
CID 2470036
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
4-[(4-chlorophenoxy)methyl]-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 9408946
4-[(4-chlorophenyl)methoxy]-N-(furan-2-ylmethylideneamino)benzamide
CID 75087446
N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 6163914
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 6164401
4-[(3-bromophenyl)methoxy]-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 3885983

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide (CID 2391842) is 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)NN=Cc3c4ccccc4c(Cl)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide?
The InChIKey is OCLFZLGUKCNIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O2/c1-33(2,3)24-16-18-25(19-17-24)38-21-22-12-14-23(15-13-22)32(37)36-35-20-30-26-8-4-6-10-28(26)31(34)29-11-7-5-9-27(29)30/h4-20H,21H2,1-3H3,(H,36,37).
What are the key properties of 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide?
4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide has a molecular weight of 521.06 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenoxy)methyl]-N-[(10-chloroanthracen-9-yl)methylideneamino]benzamide is sourced from PubChem (CID 2391842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).