ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate

C21H19NO5 — CID 3111382

IUPACethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C21H19NO5/c1-2-27-21(26)18(11-13-7-9-14(23)10-8-13)22-17-12-19(24)20(25)16-6-4-3-5-15(16)17/h3-10,12,18,22-23H,2,11H2,1H3
InChIKeyLGGXWQIJJMSYOO-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.26
Rot. Bonds6

About ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate

ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 3111382) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID3111382
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C21H19NO5/c1-2-27-21(26)18(11-13-7-9-14(23)10-8-13)22-17-12-19(24)20(25)16-6-4-3-5-15(16)17/h3-10,12,18,22-23H,2,11H2,1H3
InChIKeyLGGXWQIJJMSYOO-UHFFFAOYSA-N
XLogP2.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2S)-2-(benzoylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoate
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3-(4-Hydroxyphenyl)-2-[(2Z)-3-phenyl-2-(phenylformamido)prop-2-enamido]propanoic acid
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(S)-Methyl 2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 691603
(R)-2-Benzoylamino-3-(4-hydroxy-phenyl)-propionic acid ethyl ester
CID 6999830
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propanoate
CID 146553273
Ethyl 2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 253239
methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
CID 11307885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate (CID 3111382) is ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)C(Cc1ccc(O)cc1)NC1=CC(=O)C(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is LGGXWQIJJMSYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-27-21(26)18(11-13-7-9-14(23)10-8-13)22-17-12-19(24)20(25)16-6-4-3-5-15(16)17/h3-10,12,18,22-23H,2,11H2,1H3.
What are the key properties of ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate?
ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 365.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dioxonaphthalen-1-yl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 3111382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).