1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione

C23H26ClNO4 — CID 67106329

IUPAC1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione
SMILESCN(C)CCOc1ccc(C=CC(=O)CC(=O)CCc2ccc(O)cc2)c(Cl)c1
InChIInChI=1S/C23H26ClNO4/c1-25(2)13-14-29-22-12-7-18(23(24)16-22)6-11-21(28)15-20(27)10-5-17-3-8-19(26)9-4-17/h3-4,6-9,11-12,16,26H,5,10,13-15H2,1-2H3
InChIKeyYLDKTZQPOWYJNH-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.16
Rot. Bonds11

About 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione

1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione (PubChem CID 67106329) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione.

Molecular Properties

Compound Name1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione
PubChem CID67106329
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione
SMILESCN(C)CCOc1ccc(C=CC(=O)CC(=O)CCc2ccc(O)cc2)c(Cl)c1
InChIInChI=1S/C23H26ClNO4/c1-25(2)13-14-29-22-12-7-18(23(24)16-22)6-11-21(28)15-20(27)10-5-17-3-8-19(26)9-4-17/h3-4,6-9,11-12,16,26H,5,10,13-15H2,1-2H3
InChIKeyYLDKTZQPOWYJNH-UHFFFAOYSA-N
XLogP4.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(E)-3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11314501
7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
CID 67107617
1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554617
3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69216639
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 67106842
4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 57100920
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
CID 157010059
(E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one
CID 10320799
(E)-3-[2-chloro-4-(2-methylpropoxy)phenyl]-N-hydroxyprop-2-enamide
CID 70685929

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione?
The IUPAC name of 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione (CID 67106329) is 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione.
What is the SMILES notation for 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione?
The canonical SMILES for 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione is CN(C)CCOc1ccc(C=CC(=O)CC(=O)CCc2ccc(O)cc2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione?
The InChIKey is YLDKTZQPOWYJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-25(2)13-14-29-22-12-7-18(23(24)16-22)6-11-21(28)15-20(27)10-5-17-3-8-19(26)9-4-17/h3-4,6-9,11-12,16,26H,5,10,13-15H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione?
1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione has a molecular weight of 415.92 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione is sourced from PubChem (CID 67106329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).