1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione

C22H22ClNO4 — CID 67107539

IUPAC1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(O)ccc1C=CC(=O)CC(=O)C=Cc1ccc(N(C)C)cc1Cl
InChIInChI=1S/C22H22ClNO4/c1-24(2)17-8-4-15(21(23)12-17)5-9-18(25)13-19(26)10-6-16-7-11-20(27)14-22(16)28-3/h4-12,14,27H,13H2,1-3H3
InChIKeyXFXPXQLCNJXWMV-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.38
Rot. Bonds8

About 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione

1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67107539) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID67107539
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(O)ccc1C=CC(=O)CC(=O)C=Cc1ccc(N(C)C)cc1Cl
InChIInChI=1S/C22H22ClNO4/c1-24(2)17-8-4-15(21(23)12-17)5-9-18(25)13-19(26)10-6-16-7-11-20(27)14-22(16)28-3/h4-12,14,27H,13H2,1-3H3
InChIKeyXFXPXQLCNJXWMV-UHFFFAOYSA-N
XLogP4.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106678
(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 67106842
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 67106670
1-(2,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550268
1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one
CID 46239243
(E)-1-(3,5-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 172559232
(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107688
9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione
CID 175142362

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 67107539) is 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(O)ccc1C=CC(=O)CC(=O)C=Cc1ccc(N(C)C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is XFXPXQLCNJXWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-24(2)17-8-4-15(21(23)12-17)5-9-18(25)13-19(26)10-6-16-7-11-20(27)14-22(16)28-3/h4-12,14,27H,13H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione?
1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 399.87 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67107539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).