3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide

C43H69N3O8 — CID 87306703

IUPAC3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide
SMILESCC(C)CCC[C@@H](C)CCOc1cc(C(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(OCC[C@H](C)CCCC(C)C)c1OCC[C@H](C)CCCC(C)C
InChIInChI=1S/C43H69N3O8/c1-30(2)13-10-16-33(7)19-22-52-40-25-36(43(47)44-37-27-38(45(48)49)29-39(28-37)46(50)51)26-41(53-23-20-34(8)17-11-14-31(3)4)42(40)54-24-21-35(9)18-12-15-32(5)6/h25-35H,10-24H2,1-9H3,(H,44,47)/t33-,34-,35-/m1/s1
InChIKeyYSSSYXFPPSCXRO-YAFWASLJSA-N
MW756.04 g/mol
LogP12.45
Rot. Bonds28

About 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide

3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide (PubChem CID 87306703) has the molecular formula C43H69N3O8 and a molecular weight of 756.04 g/mol. Its IUPAC name is 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide.

Molecular Properties

Compound Name3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide
PubChem CID87306703
Molecular FormulaC43H69N3O8
Molecular Weight756.04 g/mol
Exact Mass755.51
IUPAC Name3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide
SMILESCC(C)CCC[C@@H](C)CCOc1cc(C(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(OCC[C@H](C)CCCC(C)C)c1OCC[C@H](C)CCCC(C)C
InChIInChI=1S/C43H69N3O8/c1-30(2)13-10-16-33(7)19-22-52-40-25-36(43(47)44-37-27-38(45(48)49)29-39(28-37)46(50)51)26-41(53-23-20-34(8)17-11-14-31(3)4)42(40)54-24-21-35(9)18-12-15-32(5)6/h25-35H,10-24H2,1-9H3,(H,44,47)/t33-,34-,35-/m1/s1
InChIKeyYSSSYXFPPSCXRO-YAFWASLJSA-N
XLogP12.45
TPSA143.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.04
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
CID 74975190
1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
CID 177485443
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide
CID 132533387
N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide
CID 132574418
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
N-[7-[4-[9,9-bis[(3S)-3,7-dimethyloctyl]-7-[(3,4,5-tridodecoxybenzoyl)amino]fluoren-2-yl]naphthalen-1-yl]-9,9-bis[(3S)-3,7-dimethyloctyl]fluoren-2-yl]-3,4,5-tridodecoxybenzamide
CID 102295418
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
CID 66890297
2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
CID 59397677
hexan-2-yl N-(3,5-dinitrophenyl)carbamate
CID 2794480

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide?
The IUPAC name of 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide (CID 87306703) is 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide.
What is the SMILES notation for 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide?
The canonical SMILES for 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide is CC(C)CCC[C@@H](C)CCOc1cc(C(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(OCC[C@H](C)CCCC(C)C)c1OCC[C@H](C)CCCC(C)C.
What is the InChIKey of 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide?
The InChIKey is YSSSYXFPPSCXRO-YAFWASLJSA-N. The full InChI is InChI=1S/C43H69N3O8/c1-30(2)13-10-16-33(7)19-22-52-40-25-36(43(47)44-37-27-38(45(48)49)29-39(28-37)46(50)51)26-41(53-23-20-34(8)17-11-14-31(3)4)42(40)54-24-21-35(9)18-12-15-32(5)6/h25-35H,10-24H2,1-9H3,(H,44,47)/t33-,34-,35-/m1/s1.
What are the key properties of 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide?
3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide has a molecular weight of 756.04 g/mol, XLogP of 12.45, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide is sourced from PubChem (CID 87306703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).