(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C23H24O7 — CID 141174702

IUPAC(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(C)CO)c2)ccc1O
InChIInChI=1S/C23H24O7/c1-15(14-24)30-23-12-17(6-10-21(23)28)4-8-19(26)13-18(25)7-3-16-5-9-20(27)22(11-16)29-2/h3-12,15,24,27-28H,13-14H2,1-2H3/b7-3+,8-4+
InChIKeyVFXWPMDKMXGVET-FCXRPNKRSA-N
MW412.44 g/mol
LogP3.12
Rot. Bonds10

About (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 141174702) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID141174702
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(C)CO)c2)ccc1O
InChIInChI=1S/C23H24O7/c1-15(14-24)30-23-12-17(6-10-21(23)28)4-8-19(26)13-18(25)7-3-16-5-9-20(27)22(11-16)29-2/h3-12,15,24,27-28H,13-14H2,1-2H3/b7-3+,8-4+
InChIKeyVFXWPMDKMXGVET-FCXRPNKRSA-N
XLogP3.12
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone
CID 175793750
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 141174702) is (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(C)CO)c2)ccc1O.
What is the InChIKey of (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is VFXWPMDKMXGVET-FCXRPNKRSA-N. The full InChI is InChI=1S/C23H24O7/c1-15(14-24)30-23-12-17(6-10-21(23)28)4-8-19(26)13-18(25)7-3-16-5-9-20(27)22(11-16)29-2/h3-12,15,24,27-28H,13-14H2,1-2H3/b7-3+,8-4+.
What are the key properties of (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 412.44 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 141174702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).