methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate

C14H15NO5 — CID 175374522

IUPACmethyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(C=CC(=O)NC(C)=O)ccc1OC
InChIInChI=1S/C14H15NO5/c1-9(16)15-13(17)7-5-10-4-6-12(19-2)11(8-10)14(18)20-3/h4-8H,1-3H3,(H,15,16,17)
InChIKeyCPMDFLHQWMSKET-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.16
Rot. Bonds4

About methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate

methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate (PubChem CID 175374522) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate
PubChem CID175374522
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(C=CC(=O)NC(C)=O)ccc1OC
InChIInChI=1S/C14H15NO5/c1-9(16)15-13(17)7-5-10-4-6-12(19-2)11(8-10)14(18)20-3/h4-8H,1-3H3,(H,15,16,17)
InChIKeyCPMDFLHQWMSKET-UHFFFAOYSA-N
XLogP1.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
methyl 2-methoxy-5-[(E)-methoxyiminomethyl]benzoate
CID 90187627
methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate
CID 51156548
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate?
The IUPAC name of methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate (CID 175374522) is methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate?
The canonical SMILES for methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate is COC(=O)c1cc(C=CC(=O)NC(C)=O)ccc1OC.
What is the InChIKey of methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate?
The InChIKey is CPMDFLHQWMSKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(16)15-13(17)7-5-10-4-6-12(19-2)11(8-10)14(18)20-3/h4-8H,1-3H3,(H,15,16,17).
What are the key properties of methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate?
methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate has a molecular weight of 277.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate is sourced from PubChem (CID 175374522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).