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

C33H47NO6 — CID 174959278

IUPACazane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCCCc1c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc(O)c1OC(CCC)(CCC)CCC.N
InChIInChI=1S/C33H44O6.H3N/c1-6-10-28-25(14-18-30(37)32(28)39-33(19-7-2,20-8-3)21-9-4)13-16-27(35)23-26(34)15-11-24-12-17-29(36)31(22-24)38-5;/h11-18,22,36-37H,6-10,19-21,23H2,1-5H3;1H3/b15-11+,16-13+;
InChIKeyHUKVUVKXFYEQTH-ORNVFGAXSA-N
MW553.74 g/mol
LogP7.99
Rot. Bonds17

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

azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 174959278) has the molecular formula C33H47NO6 and a molecular weight of 553.74 g/mol. Its IUPAC name is azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Nameazane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID174959278
Molecular FormulaC33H47NO6
Molecular Weight553.74 g/mol
Exact Mass553.34
IUPAC Nameazane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCCCc1c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc(O)c1OC(CCC)(CCC)CCC.N
InChIInChI=1S/C33H44O6.H3N/c1-6-10-28-25(14-18-30(37)32(28)39-33(19-7-2,20-8-3)21-9-4)13-16-27(35)23-26(34)15-11-24-12-17-29(36)31(22-24)38-5;/h11-18,22,36-37H,6-10,19-21,23H2,1-5H3;1H3/b15-11+,16-13+;
InChIKeyHUKVUVKXFYEQTH-ORNVFGAXSA-N
XLogP7.99
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 57.99
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'}

Analyze azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67334201
(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 87090756
(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-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 21338011
CID 174827534
CID 174827534
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106678
1-(2,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550268
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674

Frequently Asked Questions

What is the IUPAC name of azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione (CID 174959278) is azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione is CCCc1c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc(O)c1OC(CCC)(CCC)CCC.N.
What is the InChIKey of azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is HUKVUVKXFYEQTH-ORNVFGAXSA-N. The full InChI is InChI=1S/C33H44O6.H3N/c1-6-10-28-25(14-18-30(37)32(28)39-33(19-7-2,20-8-3)21-9-4)13-16-27(35)23-26(34)15-11-24-12-17-29(36)31(22-24)38-5;/h11-18,22,36-37H,6-10,19-21,23H2,1-5H3;1H3/b15-11+,16-13+;.
What are the key properties of azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione?
azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 553.74 g/mol, XLogP of 7.99, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 174959278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).