1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C20H18O5 — CID 68553838

IUPAC1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(O)c1
InChIInChI=1S/C20H18O5/c1-25-19-11-6-15(20(24)13-19)5-10-18(23)12-17(22)9-4-14-2-7-16(21)8-3-14/h2-11,13,21,24H,12H2,1H3
InChIKeyDPLJZPGMOFZDPH-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.36
Rot. Bonds7

About 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68553838) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68553838
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(O)c1
InChIInChI=1S/C20H18O5/c1-25-19-11-6-15(20(24)13-19)5-10-18(23)12-17(22)9-4-14-2-7-16(21)8-3-14/h2-11,13,21,24H,12H2,1H3
InChIKeyDPLJZPGMOFZDPH-UHFFFAOYSA-N
XLogP3.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123460044
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553688
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
(2E,4E)-5-(2-hydroxy-4-methoxyphenyl)-1-(4-hydroxyphenyl)penta-2,4-dien-1-one
CID 127037969
1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106678
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
(E)-3-(2-hydroxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 89317529
1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552499

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68553838) is 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(O)c1.
What is the InChIKey of 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is DPLJZPGMOFZDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-25-19-11-6-15(20(24)13-19)5-10-18(23)12-17(22)9-4-14-2-7-16(21)8-3-14/h2-11,13,21,24H,12H2,1H3.
What are the key properties of 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 338.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68553838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).