3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one

C28H39NO2Sn — CID 86245317

IUPAC3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2oc(=O)c(-c3ccc(NC)cc3)cc2c1
InChIInChI=1S/C16H12NO2.3C4H9.Sn/c1-17-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)19-16(14)18;3*1-3-4-2;/h3-10,17H,1H3;3*1,3-4H2,2H3;
InChIKeyMNQQRMMSTLKSFY-UHFFFAOYSA-N
MW540.34 g/mol
LogP7.56
Rot. Bonds12

About 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one

3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one (PubChem CID 86245317) has the molecular formula C28H39NO2Sn and a molecular weight of 540.34 g/mol. Its IUPAC name is 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one.

Molecular Properties

Compound Name3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one
PubChem CID86245317
Molecular FormulaC28H39NO2Sn
Molecular Weight540.34 g/mol
Exact Mass541.20
IUPAC Name3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2oc(=O)c(-c3ccc(NC)cc3)cc2c1
InChIInChI=1S/C16H12NO2.3C4H9.Sn/c1-17-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)19-16(14)18;3*1-3-4-2;/h3-10,17H,1H3;3*1,3-4H2,2H3;
InChIKeyMNQQRMMSTLKSFY-UHFFFAOYSA-N
XLogP7.56
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.34
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one?
The IUPAC name of 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one (CID 86245317) is 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one.
What is the SMILES notation for 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one?
The canonical SMILES for 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one is CCCC[Sn](CCCC)(CCCC)c1ccc2oc(=O)c(-c3ccc(NC)cc3)cc2c1.
What is the InChIKey of 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one?
The InChIKey is MNQQRMMSTLKSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12NO2.3C4H9.Sn/c1-17-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)19-16(14)18;3*1-3-4-2;/h3-10,17H,1H3;3*1,3-4H2,2H3;.
What are the key properties of 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one?
3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one has a molecular weight of 540.34 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)phenyl]-6-tributylstannylchromen-2-one is sourced from PubChem (CID 86245317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).