(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene

C40H44O6 — CID 175027137

IUPAC(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene
SMILESCCCCCCC(c1ccccc1)c1ccccc1.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H20O6.C19H24/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-2-3-4-11-16-19(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h3-12,24-25H,13H2,1-2H3;5-10,12-15,19H,2-4,11,16H2,1H3/b7-3+,8-4+;
InChIKeyYBDMBJNDMMCKOD-UQXJJJGTSA-N
MW620.79 g/mol
LogP9.16
Rot. Bonds15

About (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene (PubChem CID 175027137) has the molecular formula C40H44O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene
PubChem CID175027137
Molecular FormulaC40H44O6
Molecular Weight620.79 g/mol
Exact Mass620.31
IUPAC Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene
SMILESCCCCCCC(c1ccccc1)c1ccccc1.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H20O6.C19H24/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-2-3-4-11-16-19(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h3-12,24-25H,13H2,1-2H3;5-10,12-15,19H,2-4,11,16H2,1H3/b7-3+,8-4+;
InChIKeyYBDMBJNDMMCKOD-UQXJJJGTSA-N
XLogP9.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane
CID 174922964
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922
CID 174827534
CID 174827534
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene?
The IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene (CID 175027137) is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene.
What is the SMILES notation for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene?
The canonical SMILES for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene is CCCCCCC(c1ccccc1)c1ccccc1.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene?
The InChIKey is YBDMBJNDMMCKOD-UQXJJJGTSA-N. The full InChI is InChI=1S/C21H20O6.C19H24/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-2-3-4-11-16-19(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h3-12,24-25H,13H2,1-2H3;5-10,12-15,19H,2-4,11,16H2,1H3/b7-3+,8-4+;.
What are the key properties of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene?
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene has a molecular weight of 620.79 g/mol, XLogP of 9.16, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene is sourced from PubChem (CID 175027137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).