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

C29H35NO5 — CID 68555312

IUPAC(1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(O)c2)c(OCC=C(C)C)c1
InChIInChI=1S/C29H35NO5/c1-6-30(7-2)24-12-10-23(29(19-24)35-17-16-21(3)4)11-14-26(32)20-25(31)13-8-22-9-15-28(34-5)27(33)18-22/h8-16,18-19,33H,6-7,17,20H2,1-5H3/b13-8+,14-11+
InChIKeyRZBRYIZCGAXVME-HVUCGZAQSA-N
MW477.60 g/mol
LogP5.85
Rot. Bonds13

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

(1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68555312) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is (1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68555312
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name(1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(O)c2)c(OCC=C(C)C)c1
InChIInChI=1S/C29H35NO5/c1-6-30(7-2)24-12-10-23(29(19-24)35-17-16-21(3)4)11-14-26(32)20-25(31)13-8-22-9-15-28(34-5)27(33)18-22/h8-16,18-19,33H,6-7,17,20H2,1-5H3/b13-8+,14-11+
InChIKeyRZBRYIZCGAXVME-HVUCGZAQSA-N
XLogP5.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.85
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-propan-2-yloxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554626
1-[4-(diethylamino)-2-(methoxymethoxy)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552499
1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553688
1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68556126
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554001
7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one
CID 175337881
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551784

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (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) is (1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione is CCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(O)c2)c(OCC=C(C)C)c1.
What is the InChIKey of (1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is RZBRYIZCGAXVME-HVUCGZAQSA-N. The full InChI is InChI=1S/C29H35NO5/c1-6-30(7-2)24-12-10-23(29(19-24)35-17-16-21(3)4)11-14-26(32)20-25(31)13-8-22-9-15-28(34-5)27(33)18-22/h8-16,18-19,33H,6-7,17,20H2,1-5H3/b13-8+,14-11+.
What are the key properties of (1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 477.60 g/mol, XLogP of 5.85, 13 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-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68555312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).