2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C21H20ClNO4 — CID 13335987

IUPAC2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCN(C)C)cc(Cl)cc2c1=O
InChIInChI=1S/C21H20ClNO4/c1-13-18(24)16-11-15(22)12-17(21(25)26-10-9-23(2)3)20(16)27-19(13)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3
InChIKeyVYTQZEXHEJSQGR-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.14
Rot. Bonds5

About 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate

2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 13335987) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID13335987
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCN(C)C)cc(Cl)cc2c1=O
InChIInChI=1S/C21H20ClNO4/c1-13-18(24)16-11-15(22)12-17(21(25)26-10-9-23(2)3)20(16)27-19(13)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3
InChIKeyVYTQZEXHEJSQGR-UHFFFAOYSA-N
XLogP4.14
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 13335987) is 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OCCN(C)C)cc(Cl)cc2c1=O.
What is the InChIKey of 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is VYTQZEXHEJSQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13-18(24)16-11-15(22)12-17(21(25)26-10-9-23(2)3)20(16)27-19(13)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 13335987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).