7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one

C19H14N2O5 — CID 22423891

IUPAC7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCOc1ccc(-c2noc(-c3cc4ccc(OC)cc4oc3=O)n2)cc1
InChIInChI=1S/C19H14N2O5/c1-23-13-6-3-11(4-7-13)17-20-18(26-21-17)15-9-12-5-8-14(24-2)10-16(12)25-19(15)22/h3-10H,1-2H3
InChIKeyRBBBKIXKJQQETH-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.53
Rot. Bonds4

About 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one

7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one (PubChem CID 22423891) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
PubChem CID22423891
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCOc1ccc(-c2noc(-c3cc4ccc(OC)cc4oc3=O)n2)cc1
InChIInChI=1S/C19H14N2O5/c1-23-13-6-3-11(4-7-13)17-20-18(26-21-17)15-9-12-5-8-14(24-2)10-16(12)25-19(15)22/h3-10H,1-2H3
InChIKeyRBBBKIXKJQQETH-UHFFFAOYSA-N
XLogP3.53
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
7-methoxy-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904219
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 851433
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one
CID 70677336
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
7-hydroxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 135686641
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
7-methoxy-3-(3-methylphenyl)chromen-2-one
CID 87584032
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
CID 20904229

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The IUPAC name of 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one (CID 22423891) is 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one is COc1ccc(-c2noc(-c3cc4ccc(OC)cc4oc3=O)n2)cc1.
What is the InChIKey of 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The InChIKey is RBBBKIXKJQQETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-23-13-6-3-11(4-7-13)17-20-18(26-21-17)15-9-12-5-8-14(24-2)10-16(12)25-19(15)22/h3-10H,1-2H3.
What are the key properties of 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one has a molecular weight of 350.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one is sourced from PubChem (CID 22423891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).