1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C24H27NO4 — CID 68554617

IUPAC1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCN(C)CCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C24H27NO4/c1-25(2)16-3-17-29-24-14-8-20(9-15-24)7-13-23(28)18-22(27)12-6-19-4-10-21(26)11-5-19/h4-15,26H,3,16-18H2,1-2H3
InChIKeyUPZQTRJBDUGPMY-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.98
Rot. Bonds11

About 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68554617) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68554617
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCN(C)CCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C24H27NO4/c1-25(2)16-3-17-29-24-14-8-20(9-15-24)7-13-23(28)18-22(27)12-6-19-4-10-21(26)11-5-19/h4-15,26H,3,16-18H2,1-2H3
InChIKeyUPZQTRJBDUGPMY-UHFFFAOYSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538542
N,N-dimethyl-3-[4-[(Z)-prop-1-enyl]phenoxy]propan-1-amine
CID 143260557
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid
CID 67567650
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-enamide
CID 170798811
(E)-N-[3-(dimethylamino)propyl]-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497194
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68554617) is 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CN(C)CCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is UPZQTRJBDUGPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-25(2)16-3-17-29-24-14-8-20(9-15-24)7-13-23(28)18-22(27)12-6-19-4-10-21(26)11-5-19/h4-15,26H,3,16-18H2,1-2H3.
What are the key properties of 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 393.48 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68554617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).