4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide

C38H42N2O5 — CID 25139557

IUPAC4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide
SMILESCC(C)(C)c1ccc([C@H](CO)NC(=O)c2cccc3c2oc2c(C(=O)N[C@@H](CO)c4ccc(C(C)(C)C)cc4)cccc23)cc1
InChIInChI=1S/C38H42N2O5/c1-37(2,3)25-17-13-23(14-18-25)31(21-41)39-35(43)29-11-7-9-27-28-10-8-12-30(34(28)45-33(27)29)36(44)40-32(22-42)24-15-19-26(20-16-24)38(4,5)6/h7-20,31-32,41-42H,21-22H2,1-6H3,(H,39,43)(H,40,44)/t31-,32-/m0/s1
InChIKeyADEKVSXERWEJKT-ACHIHNKUSA-N
MW606.76 g/mol
LogP7.11
Rot. Bonds8

About 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide

4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide (PubChem CID 25139557) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide
PubChem CID25139557
Molecular FormulaC38H42N2O5
Molecular Weight606.76 g/mol
Exact Mass606.31
IUPAC Name4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide
SMILESCC(C)(C)c1ccc([C@H](CO)NC(=O)c2cccc3c2oc2c(C(=O)N[C@@H](CO)c4ccc(C(C)(C)C)cc4)cccc23)cc1
InChIInChI=1S/C38H42N2O5/c1-37(2,3)25-17-13-23(14-18-25)31(21-41)39-35(43)29-11-7-9-27-28-10-8-12-30(34(28)45-33(27)29)36(44)40-32(22-42)24-15-19-26(20-16-24)38(4,5)6/h7-20,31-32,41-42H,21-22H2,1-6H3,(H,39,43)(H,40,44)/t31-,32-/m0/s1
InChIKeyADEKVSXERWEJKT-ACHIHNKUSA-N
XLogP7.11
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
CID 103945018
2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 3315693
2-amino-3-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 107861897
N-[(1R)-2-hydroxy-1-phenylethyl]-2-iodobenzamide
CID 103772803
(3R)-3-(4-tert-butylphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6926226
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methoxybenzamide
CID 39370043
3-amino-2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 58736733
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethyl)benzamide
CID 40548744
2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzamide
CID 103945214
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide?
The IUPAC name of 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide (CID 25139557) is 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide.
What is the SMILES notation for 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide?
The canonical SMILES for 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide is CC(C)(C)c1ccc([C@H](CO)NC(=O)c2cccc3c2oc2c(C(=O)N[C@@H](CO)c4ccc(C(C)(C)C)cc4)cccc23)cc1.
What is the InChIKey of 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide?
The InChIKey is ADEKVSXERWEJKT-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-37(2,3)25-17-13-23(14-18-25)31(21-41)39-35(43)29-11-7-9-27-28-10-8-12-30(34(28)45-33(27)29)36(44)40-32(22-42)24-15-19-26(20-16-24)38(4,5)6/h7-20,31-32,41-42H,21-22H2,1-6H3,(H,39,43)(H,40,44)/t31-,32-/m0/s1.
What are the key properties of 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide?
4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide has a molecular weight of 606.76 g/mol, XLogP of 7.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide is sourced from PubChem (CID 25139557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).