(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride

C25H28ClNO7 — CID 45260777

IUPAC(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride
SMILESCOc1cc2oc(=O)cc(COC(=O)/C=C/c3ccc(OCCN(C)C)cc3)c2cc1OC.Cl
InChIInChI=1S/C25H27NO7.ClH/c1-26(2)11-12-31-19-8-5-17(6-9-19)7-10-24(27)32-16-18-13-25(28)33-21-15-23(30-4)22(29-3)14-20(18)21;/h5-10,13-15H,11-12,16H2,1-4H3;1H/b10-7+;
InChIKeyFRQVIPXKJTZKQY-HCUGZAAXSA-N
MW489.95 g/mol
LogP3.93
Rot. Bonds10

About (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride

(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride (PubChem CID 45260777) has the molecular formula C25H28ClNO7 and a molecular weight of 489.95 g/mol. Its IUPAC name is (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride
PubChem CID45260777
Molecular FormulaC25H28ClNO7
Molecular Weight489.95 g/mol
Exact Mass489.16
IUPAC Name(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride
SMILESCOc1cc2oc(=O)cc(COC(=O)/C=C/c3ccc(OCCN(C)C)cc3)c2cc1OC.Cl
InChIInChI=1S/C25H27NO7.ClH/c1-26(2)11-12-31-19-8-5-17(6-9-19)7-10-24(27)32-16-18-13-25(28)33-21-15-23(30-4)22(29-3)14-20(18)21;/h5-10,13-15H,11-12,16H2,1-4H3;1H/b10-7+;
InChIKeyFRQVIPXKJTZKQY-HCUGZAAXSA-N
XLogP3.93
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 10408493
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663877
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
(7-methyl-2-oxochromen-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4264790

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride?
The IUPAC name of (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride (CID 45260777) is (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride.
What is the SMILES notation for (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride?
The canonical SMILES for (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride is COc1cc2oc(=O)cc(COC(=O)/C=C/c3ccc(OCCN(C)C)cc3)c2cc1OC.Cl.
What is the InChIKey of (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride?
The InChIKey is FRQVIPXKJTZKQY-HCUGZAAXSA-N. The full InChI is InChI=1S/C25H27NO7.ClH/c1-26(2)11-12-31-19-8-5-17(6-9-19)7-10-24(27)32-16-18-13-25(28)33-21-15-23(30-4)22(29-3)14-20(18)21;/h5-10,13-15H,11-12,16H2,1-4H3;1H/b10-7+;.
What are the key properties of (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride?
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride has a molecular weight of 489.95 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride is sourced from PubChem (CID 45260777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).