3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one

C38H33NO9 — CID 126481992

IUPAC3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one
SMILESCCCOc1cc(OCCC)c2cc(C(=O)c3ccccc3)c(=O)oc2c1.COc1ccc2cc(C(=O)c3cccnc3)c(=O)oc2c1
InChIInChI=1S/C22H22O5.C16H11NO4/c1-3-10-25-16-12-19(26-11-4-2)17-14-18(22(24)27-20(17)13-16)21(23)15-8-6-5-7-9-15;1-20-12-5-4-10-7-13(16(19)21-14(10)8-12)15(18)11-3-2-6-17-9-11/h5-9,12-14H,3-4,10-11H2,1-2H3;2-9H,1H3
InChIKeyXXLHEAYQIHBEDG-UHFFFAOYSA-N
MW647.68 g/mol
LogP7.03
Rot. Bonds11

About 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one

3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one (PubChem CID 126481992) has the molecular formula C38H33NO9 and a molecular weight of 647.68 g/mol. Its IUPAC name is 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one
PubChem CID126481992
Molecular FormulaC38H33NO9
Molecular Weight647.68 g/mol
Exact Mass647.22
IUPAC Name3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one
SMILESCCCOc1cc(OCCC)c2cc(C(=O)c3ccccc3)c(=O)oc2c1.COc1ccc2cc(C(=O)c3cccnc3)c(=O)oc2c1
InChIInChI=1S/C22H22O5.C16H11NO4/c1-3-10-25-16-12-19(26-11-4-2)17-14-18(22(24)27-20(17)13-16)21(23)15-8-6-5-7-9-15;1-20-12-5-4-10-7-13(16(19)21-14(10)8-12)15(18)11-3-2-6-17-9-11/h5-9,12-14H,3-4,10-11H2,1-2H3;2-9H,1H3
InChIKeyXXLHEAYQIHBEDG-UHFFFAOYSA-N
XLogP7.03
TPSA135.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one?
The IUPAC name of 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one (CID 126481992) is 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one.
What is the SMILES notation for 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one?
The canonical SMILES for 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one is CCCOc1cc(OCCC)c2cc(C(=O)c3ccccc3)c(=O)oc2c1.COc1ccc2cc(C(=O)c3cccnc3)c(=O)oc2c1.
What is the InChIKey of 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one?
The InChIKey is XXLHEAYQIHBEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5.C16H11NO4/c1-3-10-25-16-12-19(26-11-4-2)17-14-18(22(24)27-20(17)13-16)21(23)15-8-6-5-7-9-15;1-20-12-5-4-10-7-13(16(19)21-14(10)8-12)15(18)11-3-2-6-17-9-11/h5-9,12-14H,3-4,10-11H2,1-2H3;2-9H,1H3.
What are the key properties of 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one?
3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one has a molecular weight of 647.68 g/mol, XLogP of 7.03, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one is sourced from PubChem (CID 126481992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).