(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate

C11H11NO4 — CID 2763954

IUPAC(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate
SMILESCOC(=O)C=COC(=O)c1ccc(N)cc1
InChIInChI=1S/C11H11NO4/c1-15-10(13)6-7-16-11(14)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3
InChIKeyMIHJXRPOCKDWIE-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.11
Rot. Bonds3

About (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate

(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate (PubChem CID 2763954) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate.

Molecular Properties

Compound Name(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate
PubChem CID2763954
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate
SMILESCOC(=O)C=COC(=O)c1ccc(N)cc1
InChIInChI=1S/C11H11NO4/c1-15-10(13)6-7-16-11(14)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3
InChIKeyMIHJXRPOCKDWIE-UHFFFAOYSA-N
XLogP1.11
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methoxymethyl 4-aminobenzoate
CID 65364414
sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
CID 174970196
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid
CID 154142672
methyl (E)-3-methoxycarbonyloxyprop-2-enoate
CID 20657005
ethyl 4-aminobenzoate
CID 2337
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
CID 2825584
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
trimethoxysilylmethyl 4-aminobenzoate
CID 13238790
2-methoxyethenyl benzoate
CID 68559568

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate?
The IUPAC name of (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate (CID 2763954) is (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate.
What is the SMILES notation for (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate?
The canonical SMILES for (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate is COC(=O)C=COC(=O)c1ccc(N)cc1.
What is the InChIKey of (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate?
The InChIKey is MIHJXRPOCKDWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-10(13)6-7-16-11(14)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3.
What are the key properties of (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate?
(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate has a molecular weight of 221.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate is sourced from PubChem (CID 2763954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).