(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate

C13H16N2O4 — CID 154623649

IUPAC(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate
SMILESC=C(OC)C(=O)CCOC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H16N2O4/c1-8(18-2)12(16)3-4-19-13(17)9-5-10(14)7-11(15)6-9/h5-7H,1,3-4,14-15H2,2H3
InChIKeyUVIIOVFPVYDYLP-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.13
Rot. Bonds6

About (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate

(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate (PubChem CID 154623649) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate
PubChem CID154623649
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate
SMILESC=C(OC)C(=O)CCOC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H16N2O4/c1-8(18-2)12(16)3-4-19-13(17)9-5-10(14)7-11(15)6-9/h5-7H,1,3-4,14-15H2,2H3
InChIKeyUVIIOVFPVYDYLP-UHFFFAOYSA-N
XLogP1.13
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
CID 61321796
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
6-methoxyhexyl 3,5-diaminobenzoate
CID 143490079
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
decyl 3,5-diaminobenzoate
CID 22501528
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 144577578
(3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate
CID 155673858
[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid
CID 57487814
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate?
The IUPAC name of (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate (CID 154623649) is (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate.
What is the SMILES notation for (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate?
The canonical SMILES for (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate is C=C(OC)C(=O)CCOC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate?
The InChIKey is UVIIOVFPVYDYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(18-2)12(16)3-4-19-13(17)9-5-10(14)7-11(15)6-9/h5-7H,1,3-4,14-15H2,2H3.
What are the key properties of (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate?
(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate has a molecular weight of 264.28 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate is sourced from PubChem (CID 154623649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).