[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate

C27H23NO8 — CID 139296586

IUPAC[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCC(NC(=O)/C=C/c1ccc(O)cc1)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C27H23NO8/c1-15(28-25(33)11-4-16-2-7-18(29)8-3-16)27(34)35-20-12-21(31)26-22(32)14-23(36-24(26)13-20)17-5-9-19(30)10-6-17/h2-13,15,23,29-31H,14H2,1H3,(H,28,33)/b11-4+
InChIKeyFEGOMCPEIFDQJU-NYYWCZLTSA-N
MW489.48 g/mol
LogP3.63
Rot. Bonds6

About [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate

[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 139296586) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID139296586
Molecular FormulaC27H23NO8
Molecular Weight489.48 g/mol
Exact Mass489.14
IUPAC Name[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCC(NC(=O)/C=C/c1ccc(O)cc1)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C27H23NO8/c1-15(28-25(33)11-4-16-2-7-18(29)8-3-16)27(34)35-20-12-21(31)26-22(32)14-23(36-24(26)13-20)17-5-9-19(30)10-6-17/h2-13,15,23,29-31H,14H2,1H3,(H,28,33)/b11-4+
InChIKeyFEGOMCPEIFDQJU-NYYWCZLTSA-N
XLogP3.63
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 139296610
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;1,3-diphenylprop-2-en-1-one
CID 66687732
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6451088
[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
CID 122206932
[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162811417
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 129449603
7-ethyl-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 143737118
2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 162788462
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 162788463
[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate
CID 169224026

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate (CID 139296586) is [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate is CC(NC(=O)/C=C/c1ccc(O)cc1)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O.
What is the InChIKey of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is FEGOMCPEIFDQJU-NYYWCZLTSA-N. The full InChI is InChI=1S/C27H23NO8/c1-15(28-25(33)11-4-16-2-7-18(29)8-3-16)27(34)35-20-12-21(31)26-22(32)14-23(36-24(26)13-20)17-5-9-19(30)10-6-17/h2-13,15,23,29-31H,14H2,1H3,(H,28,33)/b11-4+.
What are the key properties of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate?
[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 489.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 139296586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).