7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one

C28H19ClN2O3 — CID 66629763

IUPAC7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc3cc(-c4ccccc4)oc(=O)c3c2)nc1
InChIInChI=1S/C28H19ClN2O3/c1-31(22-11-9-21(29)10-12-22)23-13-14-25(30-17-23)27(32)20-8-7-19-16-26(18-5-3-2-4-6-18)34-28(33)24(19)15-20/h2-17H,1H3
InChIKeyGCNWPTODVXZICP-UHFFFAOYSA-N
MW466.92 g/mol
LogP6.51
Rot. Bonds5

About 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one

7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one (PubChem CID 66629763) has the molecular formula C28H19ClN2O3 and a molecular weight of 466.92 g/mol. Its IUPAC name is 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one.

Molecular Properties

Compound Name7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one
PubChem CID66629763
Molecular FormulaC28H19ClN2O3
Molecular Weight466.92 g/mol
Exact Mass466.11
IUPAC Name7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc3cc(-c4ccccc4)oc(=O)c3c2)nc1
InChIInChI=1S/C28H19ClN2O3/c1-31(22-11-9-21(29)10-12-22)23-13-14-25(30-17-23)27(32)20-8-7-19-16-26(18-5-3-2-4-6-18)34-28(33)24(19)15-20/h2-17H,1H3
InChIKeyGCNWPTODVXZICP-UHFFFAOYSA-N
XLogP6.51
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one?
The IUPAC name of 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one (CID 66629763) is 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one.
What is the SMILES notation for 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one?
The canonical SMILES for 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc3cc(-c4ccccc4)oc(=O)c3c2)nc1.
What is the InChIKey of 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one?
The InChIKey is GCNWPTODVXZICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O3/c1-31(22-11-9-21(29)10-12-22)23-13-14-25(30-17-23)27(32)20-8-7-19-16-26(18-5-3-2-4-6-18)34-28(33)24(19)15-20/h2-17H,1H3.
What are the key properties of 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one?
7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one has a molecular weight of 466.92 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one is sourced from PubChem (CID 66629763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).