N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide

C38H41NO4 — CID 142994795

IUPACN-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide
SMILESCCCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C)cc3)cc2)c2ccc3c(c2)C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C38H41NO4/c1-5-6-7-8-9-10-28-13-21-32(22-14-28)36(40)39(33-23-24-35-34(25-33)37(41)43-38(3,4)42-35)26-29-15-19-31(20-16-29)30-17-11-27(2)12-18-30/h11-25H,5-10,26H2,1-4H3
InChIKeyBBCBGPLCANTLCF-UHFFFAOYSA-N
MW575.75 g/mol
LogP9.31
Rot. Bonds11

About N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide

N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide (PubChem CID 142994795) has the molecular formula C38H41NO4 and a molecular weight of 575.75 g/mol. Its IUPAC name is N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide
PubChem CID142994795
Molecular FormulaC38H41NO4
Molecular Weight575.75 g/mol
Exact Mass575.30
IUPAC NameN-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide
SMILESCCCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C)cc3)cc2)c2ccc3c(c2)C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C38H41NO4/c1-5-6-7-8-9-10-28-13-21-32(22-14-28)36(40)39(33-23-24-35-34(25-33)37(41)43-38(3,4)42-35)26-29-15-19-31(20-16-29)30-17-11-27(2)12-18-30/h11-25H,5-10,26H2,1-4H3
InChIKeyBBCBGPLCANTLCF-UHFFFAOYSA-N
XLogP9.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide with MolForge

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Related Compounds

methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate
CID 70924430
(E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide
CID 89152912
N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
CID 70973717
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]benzamide
CID 144619615
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid
CID 58693688
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]-4-phenoxybenzamide
CID 144619655
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
3-(4-hexylphenyl)-N-methyl-N-(4-methylphenyl)aniline
CID 163613245
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
4-(4-dodecylphenyl)benzoic acid
CID 3092136
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide?
The IUPAC name of N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide (CID 142994795) is N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide?
The canonical SMILES for N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide is CCCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C)cc3)cc2)c2ccc3c(c2)C(=O)OC(C)(C)O3)cc1.
What is the InChIKey of N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide?
The InChIKey is BBCBGPLCANTLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO4/c1-5-6-7-8-9-10-28-13-21-32(22-14-28)36(40)39(33-23-24-35-34(25-33)37(41)43-38(3,4)42-35)26-29-15-19-31(20-16-29)30-17-11-27(2)12-18-30/h11-25H,5-10,26H2,1-4H3.
What are the key properties of N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide?
N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide has a molecular weight of 575.75 g/mol, XLogP of 9.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide is sourced from PubChem (CID 142994795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).