(E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide

C34H39NO4 — CID 89152912

IUPAC(E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide
SMILESCCCCCCCCc1ccc(CN(C(=O)/C=C/c2ccccc2)c2ccc3c(c2)C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C34H39NO4/c1-4-5-6-7-8-10-15-27-16-18-28(19-17-27)25-35(32(36)23-20-26-13-11-9-12-14-26)29-21-22-31-30(24-29)33(37)39-34(2,3)38-31/h9,11-14,16-24H,4-8,10,15,25H2,1-3H3/b23-20+
InChIKeyOKNBHRIYCZWNRL-BSYVCWPDSA-N
MW525.69 g/mol
LogP8.12
Rot. Bonds12

About (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide

(E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide (PubChem CID 89152912) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide
PubChem CID89152912
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name(E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide
SMILESCCCCCCCCc1ccc(CN(C(=O)/C=C/c2ccccc2)c2ccc3c(c2)C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C34H39NO4/c1-4-5-6-7-8-10-15-27-16-18-28(19-17-27)25-35(32(36)23-20-26-13-11-9-12-14-26)29-21-22-31-30(24-29)33(37)39-34(2,3)38-31/h9,11-14,16-24H,4-8,10,15,25H2,1-3H3/b23-20+
InChIKeyOKNBHRIYCZWNRL-BSYVCWPDSA-N
XLogP8.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide
CID 142994795
methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate
CID 70924430
N-benzyl-N-(4-octylphenyl)prop-2-enamide
CID 156703845
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
4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid
CID 58693688
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 71957751
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
(E)-N-benzyl-N-[3-[2-[methyl(propyl)amino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859330
(E)-N-benzyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-3-phenylprop-2-enamide
CID 46046494
4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide (CID 89152912) is (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide is CCCCCCCCc1ccc(CN(C(=O)/C=C/c2ccccc2)c2ccc3c(c2)C(=O)OC(C)(C)O3)cc1.
What is the InChIKey of (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide?
The InChIKey is OKNBHRIYCZWNRL-BSYVCWPDSA-N. The full InChI is InChI=1S/C34H39NO4/c1-4-5-6-7-8-10-15-27-16-18-28(19-17-27)25-35(32(36)23-20-26-13-11-9-12-14-26)29-21-22-31-30(24-29)33(37)39-34(2,3)38-31/h9,11-14,16-24H,4-8,10,15,25H2,1-3H3/b23-20+.
What are the key properties of (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide?
(E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide has a molecular weight of 525.69 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 89152912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).