(E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide

C27H25NO7 — CID 139296610

IUPAC(E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)cc1)NCCCOc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C27H25NO7/c29-19-7-2-17(3-8-19)4-11-26(33)28-12-1-13-34-21-14-22(31)27-23(32)16-24(35-25(27)15-21)18-5-9-20(30)10-6-18/h2-11,14-15,24,29-31H,1,12-13,16H2,(H,28,33)/b11-4+
InChIKeyCCNKKBCRSDSUKX-NYYWCZLTSA-N
MW475.50 g/mol
LogP4.11
Rot. Bonds8

About (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide

(E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 139296610) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID139296610
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name(E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)cc1)NCCCOc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C27H25NO7/c29-19-7-2-17(3-8-19)4-11-26(33)28-12-1-13-34-21-14-22(31)27-23(32)16-24(35-25(27)15-21)18-5-9-20(30)10-6-18/h2-11,14-15,24,29-31H,1,12-13,16H2,(H,28,33)/b11-4+
InChIKeyCCNKKBCRSDSUKX-NYYWCZLTSA-N
XLogP4.11
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)cc1)NCCCOc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O.
What is the InChIKey of (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is CCNKKBCRSDSUKX-NYYWCZLTSA-N. The full InChI is InChI=1S/C27H25NO7/c29-19-7-2-17(3-8-19)4-11-26(33)28-12-1-13-34-21-14-22(31)27-23(32)16-24(35-25(27)15-21)18-5-9-20(30)10-6-18/h2-11,14-15,24,29-31H,1,12-13,16H2,(H,28,33)/b11-4+.
What are the key properties of (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide?
(E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 475.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 139296610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).