benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate

C19H19NO5 — CID 102068199

IUPACbenzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
SMILESCOc1cc(/C=C/C(=O)NCC(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C19H19NO5/c1-24-17-11-14(7-9-16(17)21)8-10-18(22)20-12-19(23)25-13-15-5-3-2-4-6-15/h2-11,21H,12-13H2,1H3,(H,20,22)/b10-8+
InChIKeyKMWMGGUZJDKWTB-CSKARUKUSA-N
MW341.36 g/mol
LogP2.27
Rot. Bonds7

About benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate

benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate (PubChem CID 102068199) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
PubChem CID102068199
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namebenzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
SMILESCOc1cc(/C=C/C(=O)NCC(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C19H19NO5/c1-24-17-11-14(7-9-16(17)21)8-10-18(22)20-12-19(23)25-13-15-5-3-2-4-6-15/h2-11,21H,12-13H2,1H3,(H,20,22)/b10-8+
InChIKeyKMWMGGUZJDKWTB-CSKARUKUSA-N
XLogP2.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
CID 5321824
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 158517150
(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 134186866
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate (CID 102068199) is benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate is COc1cc(/C=C/C(=O)NCC(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is KMWMGGUZJDKWTB-CSKARUKUSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-17-11-14(7-9-16(17)21)8-10-18(22)20-12-19(23)25-13-15-5-3-2-4-6-15/h2-11,21H,12-13H2,1H3,(H,20,22)/b10-8+.
What are the key properties of benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate?
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 341.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 102068199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).