1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide

C42H44N2O4 — CID 70523417

IUPAC1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide
SMILESCc1cc(C(C)(C)c2ccc(O)cc2)c(C)cc1NC(=O)c1ccc(C(=O)Nc2cc(C)c(C(C)(C)c3ccc(O)cc3)cc2C)cc1
InChIInChI=1S/C42H44N2O4/c1-25-23-37(27(3)21-35(25)41(5,6)31-13-17-33(45)18-14-31)43-39(47)29-9-11-30(12-10-29)40(48)44-38-24-26(2)36(22-28(38)4)42(7,8)32-15-19-34(46)20-16-32/h9-24,45-46H,1-8H3,(H,43,47)(H,44,48)
InChIKeyUOIGFJOQZCYSFH-UHFFFAOYSA-N
MW640.82 g/mol
LogP9.49
Rot. Bonds8

About 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide (PubChem CID 70523417) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide
PubChem CID70523417
Molecular FormulaC42H44N2O4
Molecular Weight640.82 g/mol
Exact Mass640.33
IUPAC Name1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide
SMILESCc1cc(C(C)(C)c2ccc(O)cc2)c(C)cc1NC(=O)c1ccc(C(=O)Nc2cc(C)c(C(C)(C)c3ccc(O)cc3)cc2C)cc1
InChIInChI=1S/C42H44N2O4/c1-25-23-37(27(3)21-35(25)41(5,6)31-13-17-33(45)18-14-31)43-39(47)29-9-11-30(12-10-29)40(48)44-38-24-26(2)36(22-28(38)4)42(7,8)32-15-19-34(46)20-16-32/h9-24,45-46H,1-8H3,(H,43,47)(H,44,48)
InChIKeyUOIGFJOQZCYSFH-UHFFFAOYSA-N
XLogP9.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-amino-2,4-dimethylphenyl)-4-hydroxybenzamide
CID 104757000
N-(5-amino-2-methylphenyl)-4-hydroxybenzamide
CID 22291140
N-[2,5-dimethyl-4-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide
CID 163197723
4-hydroxy-N-(2-hydroxy-4-methylphenyl)benzamide
CID 60654456
N-(2,4-dihydroxyphenyl)-4-hydroxybenzamide
CID 171363826
4-tert-butyl-N-(2-methylphenyl)benzamide
CID 139185103
4-(aminomethyl)-N-(2,4,5-trimethylphenyl)benzamide
CID 115161218
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
4-tert-butyl-N-(4-methoxy-2-methylphenyl)benzamide
CID 847793
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-hydroxy-4-methylbenzamide
CID 21352752
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide (CID 70523417) is 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide is Cc1cc(C(C)(C)c2ccc(O)cc2)c(C)cc1NC(=O)c1ccc(C(=O)Nc2cc(C)c(C(C)(C)c3ccc(O)cc3)cc2C)cc1.
What is the InChIKey of 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide?
The InChIKey is UOIGFJOQZCYSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O4/c1-25-23-37(27(3)21-35(25)41(5,6)31-13-17-33(45)18-14-31)43-39(47)29-9-11-30(12-10-29)40(48)44-38-24-26(2)36(22-28(38)4)42(7,8)32-15-19-34(46)20-16-32/h9-24,45-46H,1-8H3,(H,43,47)(H,44,48).
What are the key properties of 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide has a molecular weight of 640.82 g/mol, XLogP of 9.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]-2,5-dimethylphenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 70523417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).