(1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C27H33NO5 — CID 68554626

IUPAC(1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)c(OC(C)C)c1
InChIInChI=1S/C27H33NO5/c1-6-28(7-2)22-12-10-21(26(17-22)33-19(3)4)11-14-24(30)18-23(29)13-8-20-9-15-25(31)27(16-20)32-5/h8-17,19,31H,6-7,18H2,1-5H3/b13-8+,14-11+
InChIKeyZUHWZEBBXGXAAA-HVUCGZAQSA-N
MW451.56 g/mol
LogP5.29
Rot. Bonds12

About (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68554626) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68554626
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)c(OC(C)C)c1
InChIInChI=1S/C27H33NO5/c1-6-28(7-2)22-12-10-21(26(17-22)33-19(3)4)11-14-24(30)18-23(29)13-8-20-9-15-25(31)27(16-20)32-5/h8-17,19,31H,6-7,18H2,1-5H3/b13-8+,14-11+
InChIKeyZUHWZEBBXGXAAA-HVUCGZAQSA-N
XLogP5.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68556126
1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555395
(1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555312
(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
1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552499
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
(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
(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 87090756
9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione
CID 175142362
1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553688

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 68554626) is (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is CCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)c(OC(C)C)c1.
What is the InChIKey of (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is ZUHWZEBBXGXAAA-HVUCGZAQSA-N. The full InChI is InChI=1S/C27H33NO5/c1-6-28(7-2)22-12-10-21(26(17-22)33-19(3)4)11-14-24(30)18-23(29)13-8-20-9-15-25(31)27(16-20)32-5/h8-17,19,31H,6-7,18H2,1-5H3/b13-8+,14-11+.
What are the key properties of (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 451.56 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68554626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).