4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C27H32N2O4 — CID 60538799

IUPAC4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)c2cc1C(C)C
InChIInChI=1S/C27H32N2O4/c1-16(2)23-12-24-21(11-26(30)33-25(24)10-17(23)3)13-28-22-8-6-20(7-9-22)27(31)29-14-18(4)32-19(5)15-29/h6-12,16,18-19,28H,13-15H2,1-5H3
InChIKeyPSCJNHHFUMNLRA-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.09
Rot. Bonds5

About 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 60538799) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID60538799
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)c2cc1C(C)C
InChIInChI=1S/C27H32N2O4/c1-16(2)23-12-24-21(11-26(30)33-25(24)10-17(23)3)13-28-22-8-6-20(7-9-22)27(31)29-14-18(4)32-19(5)15-29/h6-12,16,18-19,28H,13-15H2,1-5H3
InChIKeyPSCJNHHFUMNLRA-UHFFFAOYSA-N
XLogP5.09
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
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 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 60538799) is 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CNc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)c2cc1C(C)C.
What is the InChIKey of 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is PSCJNHHFUMNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-16(2)23-12-24-21(11-26(30)33-25(24)10-17(23)3)13-28-22-8-6-20(7-9-22)27(31)29-14-18(4)32-19(5)15-29/h6-12,16,18-19,28H,13-15H2,1-5H3.
What are the key properties of 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 448.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 60538799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).