(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one

C22H22O7 — CID 56663003

IUPAC(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one
SMILESCO/C(C(=O)/C=C/c1ccc(O)c(OC)c1)=C(O)\C=C\c1ccc(O)c(OC)c1
InChIInChI=1S/C22H22O7/c1-27-20-12-14(4-8-16(20)23)6-10-18(25)22(29-3)19(26)11-7-15-5-9-17(24)21(13-15)28-2/h4-13,23-25H,1-3H3/b10-6+,11-7+,22-18+
InChIKeyGKRKEGAGNIAVCJ-DMEYQNPBSA-N
MW398.41 g/mol
LogP3.83
Rot. Bonds8

About (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one

(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one (PubChem CID 56663003) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one
PubChem CID56663003
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one
SMILESCO/C(C(=O)/C=C/c1ccc(O)c(OC)c1)=C(O)\C=C\c1ccc(O)c(OC)c1
InChIInChI=1S/C22H22O7/c1-27-20-12-14(4-8-16(20)23)6-10-18(25)22(29-3)19(26)11-7-15-5-9-17(24)21(13-15)28-2/h4-13,23-25H,1-3H3/b10-6+,11-7+,22-18+
InChIKeyGKRKEGAGNIAVCJ-DMEYQNPBSA-N
XLogP3.83
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methylhepta-1,4,6-trien-3-one
CID 15941759
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
CID 174827534
CID 174827534
5-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxopent-4-enal
CID 172997033
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493
(1E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-methylphenyl)diazenyl]hepta-1,4,6-trien-3-one
CID 136798602

Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one (CID 56663003) is (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one is CO/C(C(=O)/C=C/c1ccc(O)c(OC)c1)=C(O)\C=C\c1ccc(O)c(OC)c1.
What is the InChIKey of (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one?
The InChIKey is GKRKEGAGNIAVCJ-DMEYQNPBSA-N. The full InChI is InChI=1S/C22H22O7/c1-27-20-12-14(4-8-16(20)23)6-10-18(25)22(29-3)19(26)11-7-15-5-9-17(24)21(13-15)28-2/h4-13,23-25H,1-3H3/b10-6+,11-7+,22-18+.
What are the key properties of (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one?
(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one has a molecular weight of 398.41 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 56663003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).