[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate

C21H18ClNO5 — CID 7198400

IUPAC[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OC(=O)N3CCOCC3)ccc12
InChIInChI=1S/C21H18ClNO5/c1-13-17-7-6-16(27-21(25)23-8-10-26-11-9-23)12-18(17)28-20(24)19(13)14-2-4-15(22)5-3-14/h2-7,12H,8-11H2,1H3
InChIKeyBCVHYNNRWZWNTH-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.25
Rot. Bonds2

About [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate

[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate (PubChem CID 7198400) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
PubChem CID7198400
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OC(=O)N3CCOCC3)ccc12
InChIInChI=1S/C21H18ClNO5/c1-13-17-7-6-16(27-21(25)23-8-10-26-11-9-23)12-18(17)28-20(24)19(13)14-2-4-15(22)5-3-14/h2-7,12H,8-11H2,1H3
InChIKeyBCVHYNNRWZWNTH-UHFFFAOYSA-N
XLogP4.25
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate (CID 7198400) is [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate is Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OC(=O)N3CCOCC3)ccc12.
What is the InChIKey of [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate?
The InChIKey is BCVHYNNRWZWNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-13-17-7-6-16(27-21(25)23-8-10-26-11-9-23)12-18(17)28-20(24)19(13)14-2-4-15(22)5-3-14/h2-7,12H,8-11H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate?
[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate is sourced from PubChem (CID 7198400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).