(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

CID 118988684
CID 118988684
CID 118988685
CID 118988685
CID 118988687
CID 118988687
CID 118988688
CID 118988688
CID 2362683
CID 2362683
CID 16682426
CID 16682426
CID 137640230
CID 137640230
CID 5926900
CID 5926900
CID 10379988
CID 10379988
CID 10567839
CID 10567839
CID 19553304
CID 19553304
CID 25141198
CID 25141198

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).