(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate

C21H19NO7 — CID 10408493

IUPAC(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc(OC)c(OC)cc23)cn1
InChIInChI=1S/C21H19NO7/c1-25-17-9-15-14(8-21(24)29-16(15)10-18(17)26-2)12-28-20(23)7-5-13-4-6-19(27-3)22-11-13/h4-11H,12H2,1-3H3/b7-5+
InChIKeyDTYYOBXTUCRCNF-FNORWQNLSA-N
MW397.38 g/mol
LogP2.97
Rot. Bonds7

About (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate

(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate (PubChem CID 10408493) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
PubChem CID10408493
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc(OC)c(OC)cc23)cn1
InChIInChI=1S/C21H19NO7/c1-25-17-9-15-14(8-21(24)29-16(15)10-18(17)26-2)12-28-20(23)7-5-13-4-6-19(27-3)22-11-13/h4-11H,12H2,1-3H3/b7-5+
InChIKeyDTYYOBXTUCRCNF-FNORWQNLSA-N
XLogP2.97
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.97
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-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride
CID 45260777
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(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-(4-fluorophenyl)prop-2-enoate
CID 8663877
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 25272422
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate?
The IUPAC name of (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate (CID 10408493) is (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate?
The canonical SMILES for (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc(OC)c(OC)cc23)cn1.
What is the InChIKey of (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate?
The InChIKey is DTYYOBXTUCRCNF-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19NO7/c1-25-17-9-15-14(8-21(24)29-16(15)10-18(17)26-2)12-28-20(23)7-5-13-4-6-19(27-3)22-11-13/h4-11H,12H2,1-3H3/b7-5+.
What are the key properties of (6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate?
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate has a molecular weight of 397.38 g/mol, XLogP of 2.97, 7 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-(6-methoxy-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 10408493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).