6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide

C28H33NO6 — CID 139804751

IUPAC6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
SMILESCOc1ccc(C(CCCCC(=O)NOC(C)(C)OC)C2=C(C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H33NO6/c1-18-25(27(32)23-12-7-6-11-22(23)26(18)31)21(19-14-16-20(33-4)17-15-19)10-8-9-13-24(30)29-35-28(2,3)34-5/h6-7,11-12,14-17,21H,8-10,13H2,1-5H3,(H,29,30)
InChIKeyYSSVLDFFGJLKRD-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.17
Rot. Bonds11

About 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide

6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide (PubChem CID 139804751) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
PubChem CID139804751
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
SMILESCOc1ccc(C(CCCCC(=O)NOC(C)(C)OC)C2=C(C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H33NO6/c1-18-25(27(32)23-12-7-6-11-22(23)26(18)31)21(19-14-16-20(33-4)17-15-19)10-8-9-13-24(30)29-35-28(2,3)34-5/h6-7,11-12,14-17,21H,8-10,13H2,1-5H3,(H,29,30)
InChIKeyYSSVLDFFGJLKRD-UHFFFAOYSA-N
XLogP5.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate
CID 18979124
2-[5-(5,5-dimethyl-1,4,2-dioxazol-3-yl)-1-(4-methoxyphenyl)pentyl]-3-methylnaphthalene-1,4-dione
CID 139804759
8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 15229494
N-tert-butyl-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507
N-methoxy-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 144913522
ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate
CID 144733134
N-hydroxy-3,3-bis(4-methoxyphenyl)propanamide
CID 57246344
(2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride
CID 159124710
benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate
CID 142457343
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide?
The IUPAC name of 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide (CID 139804751) is 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide.
What is the SMILES notation for 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide?
The canonical SMILES for 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide is COc1ccc(C(CCCCC(=O)NOC(C)(C)OC)C2=C(C)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide?
The InChIKey is YSSVLDFFGJLKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-18-25(27(32)23-12-7-6-11-22(23)26(18)31)21(19-14-16-20(33-4)17-15-19)10-8-9-13-24(30)29-35-28(2,3)34-5/h6-7,11-12,14-17,21H,8-10,13H2,1-5H3,(H,29,30).
What are the key properties of 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide?
6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide has a molecular weight of 479.57 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide is sourced from PubChem (CID 139804751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).