ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate

C15H19NO4 — CID 103874553

IUPACethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1ccc(O)cc1C
InChIInChI=1S/C15H19NO4/c1-4-8-16(10-14(18)20-5-2)15(19)13-7-6-12(17)9-11(13)3/h4,6-7,9,17H,1,5,8,10H2,2-3H3
InChIKeyDUBBAHPXKBNCOE-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.89
Rot. Bonds6

About ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate

ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate (PubChem CID 103874553) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate
PubChem CID103874553
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1ccc(O)cc1C
InChIInChI=1S/C15H19NO4/c1-4-8-16(10-14(18)20-5-2)15(19)13-7-6-12(17)9-11(13)3/h4,6-7,9,17H,1,5,8,10H2,2-3H3
InChIKeyDUBBAHPXKBNCOE-UHFFFAOYSA-N
XLogP1.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chloro-2-hydroxybenzoyl)-prop-2-enylamino]acetate
CID 78978801
ethyl 2-[(4-hydroxy-2-methylbenzoyl)-(2-methoxyethyl)amino]acetate
CID 103863690
ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate
CID 78978449
ethyl 2-[prop-2-enyl(thiophene-3-carbonyl)amino]acetate
CID 78978395
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
N,N-diethyl-4-hydroxy-2-methylbenzamide
CID 103863610
ethyl 2-[(1,3-dimethylpyrazole-4-carbonyl)-prop-2-enylamino]acetate
CID 113235364
ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate
CID 78978188
ethyl 2-[(4-fluoro-3-methoxybenzoyl)-prop-2-enylamino]acetate
CID 81013907
ethyl 2-[1,3-dihydro-2-benzofuran-5-carbonyl(prop-2-enyl)amino]acetate
CID 78986459
4-hydroxy-N,N-bis(prop-2-enyl)-2-sulfanylbenzamide
CID 90242663
ethyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
CID 113331339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate (CID 103874553) is ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)c1ccc(O)cc1C.
What is the InChIKey of ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate?
The InChIKey is DUBBAHPXKBNCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-8-16(10-14(18)20-5-2)15(19)13-7-6-12(17)9-11(13)3/h4,6-7,9,17H,1,5,8,10H2,2-3H3.
What are the key properties of ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate?
ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate has a molecular weight of 277.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate is sourced from PubChem (CID 103874553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).