3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one

C30H32N2O6 — CID 58178114

IUPAC3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CC(N)C(=O)Cc2cc(-c3conc3-c3cc(C)c(OC)c(OC)c3)ccc2OC)cc1
InChIInChI=1S/C30H32N2O6/c1-18-12-22(16-28(36-4)30(18)37-5)29-24(17-38-32-29)20-8-11-27(35-3)21(14-20)15-26(33)25(31)13-19-6-9-23(34-2)10-7-19/h6-12,14,16-17,25H,13,15,31H2,1-5H3
InChIKeyNRBKQKCLBOYJQA-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.03
Rot. Bonds11

About 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one

3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one (PubChem CID 58178114) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one
PubChem CID58178114
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CC(N)C(=O)Cc2cc(-c3conc3-c3cc(C)c(OC)c(OC)c3)ccc2OC)cc1
InChIInChI=1S/C30H32N2O6/c1-18-12-22(16-28(36-4)30(18)37-5)29-24(17-38-32-29)20-8-11-27(35-3)21(14-20)15-26(33)25(31)13-19-6-9-23(34-2)10-7-19/h6-12,14,16-17,25H,13,15,31H2,1-5H3
InChIKeyNRBKQKCLBOYJQA-UHFFFAOYSA-N
XLogP5.03
TPSA106.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxybenzoate
CID 58178223
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium chloride
CID 123620706
2-amino-N-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]propanamide;hydrochloride
CID 123477282
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-methyl-1-oxopentan-2-yl]azanium
CID 58178347
[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate
CID 58178345
2-amino-3-(1H-indol-2-yl)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]propanamide;hydrochloride
CID 11996890
4-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 58177948
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-2-phenylacetamide
CID 58712186
4-(3,4-dimethoxyphenyl)-3-(2,3,5-trimethoxyphenyl)-1,2-oxazole
CID 58178080
4-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 58712207
ethyl 2-amino-3-[4-(3,4,5-trimethoxyphenyl)phenyl]propanoate
CID 170885824
4-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 135391735

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one?
The IUPAC name of 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one (CID 58178114) is 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one?
The canonical SMILES for 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one is COc1ccc(CC(N)C(=O)Cc2cc(-c3conc3-c3cc(C)c(OC)c(OC)c3)ccc2OC)cc1.
What is the InChIKey of 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one?
The InChIKey is NRBKQKCLBOYJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-18-12-22(16-28(36-4)30(18)37-5)29-24(17-38-32-29)20-8-11-27(35-3)21(14-20)15-26(33)25(31)13-19-6-9-23(34-2)10-7-19/h6-12,14,16-17,25H,13,15,31H2,1-5H3.
What are the key properties of 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one?
3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one has a molecular weight of 516.59 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 58178114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).