methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate

C21H29NO5 — CID 157479888

IUPACmethyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(C=CC(=O)OC(C)(C)C)cc(NC2CCOCC2)c1C
InChIInChI=1S/C21H29NO5/c1-14-17(20(24)25-5)12-15(6-7-19(23)27-21(2,3)4)13-18(14)22-16-8-10-26-11-9-16/h6-7,12-13,16,22H,8-11H2,1-5H3
InChIKeyYSPNANQMIBRRNA-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate

methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate (PubChem CID 157479888) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate
PubChem CID157479888
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Namemethyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(C=CC(=O)OC(C)(C)C)cc(NC2CCOCC2)c1C
InChIInChI=1S/C21H29NO5/c1-14-17(20(24)25-5)12-15(6-7-19(23)27-21(2,3)4)13-18(14)22-16-8-10-26-11-9-16/h6-7,12-13,16,22H,8-11H2,1-5H3
InChIKeyYSPNANQMIBRRNA-UHFFFAOYSA-N
XLogP3.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate with MolForge

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Related Compounds

methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 157479889
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate
CID 70872605
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
CID 123488371
CID 123488371
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
CID 70872494
tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate
CID 174775725
methyl 3-(cyclohexylamino)-5-methoxy-2-methylbenzoate
CID 129108901
methyl 2-fluoro-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 164898754
methyl 2-amino-5-(oxan-4-ylamino)pyridine-4-carboxylate
CID 114194866

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate (CID 157479888) is methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate is COC(=O)c1cc(C=CC(=O)OC(C)(C)C)cc(NC2CCOCC2)c1C.
What is the InChIKey of methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate?
The InChIKey is YSPNANQMIBRRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-14-17(20(24)25-5)12-15(6-7-19(23)27-21(2,3)4)13-18(14)22-16-8-10-26-11-9-16/h6-7,12-13,16,22H,8-11H2,1-5H3.
What are the key properties of methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate?
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate has a molecular weight of 375.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 157479888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).