[4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate

C21H23NO7 — CID 90287762

IUPAC[4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C21H23NO7/c1-13(23)29-21-18(27-2)10-14(11-19(21)28-3)4-9-20(26)22-12-17(25)15-5-7-16(24)8-6-15/h4-11,17,24-25H,12H2,1-3H3,(H,22,26)/b9-4+
InChIKeyCRUWCZZBRVDRDG-RUDMXATFSA-N
MW401.42 g/mol
LogP2.20
Rot. Bonds8

About [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate

[4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 90287762) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
PubChem CID90287762
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C21H23NO7/c1-13(23)29-21-18(27-2)10-14(11-19(21)28-3)4-9-20(26)22-12-17(25)15-5-7-16(24)8-6-15/h4-11,17,24-25H,12H2,1-3H3,(H,22,26)/b9-4+
InChIKeyCRUWCZZBRVDRDG-RUDMXATFSA-N
XLogP2.20
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 11209675
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 23874492
(E)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 11267400
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 95983427
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11223344
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 10245998
(E)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(furan-3-yl)prop-2-enamide
CID 72717738

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate (CID 90287762) is [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is CRUWCZZBRVDRDG-RUDMXATFSA-N. The full InChI is InChI=1S/C21H23NO7/c1-13(23)29-21-18(27-2)10-14(11-19(21)28-3)4-9-20(26)22-12-17(25)15-5-7-16(24)8-6-15/h4-11,17,24-25H,12H2,1-3H3,(H,22,26)/b9-4+.
What are the key properties of [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
[4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 401.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 90287762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).