(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate

C21H18ClNO6 — CID 8788122

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIInChI=1S/C21H18ClNO6/c1-12-7-18-16(9-17(12)22)14(8-19(24)29-18)11-28-20(25)10-23-21(26)13-3-5-15(27-2)6-4-13/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyXFHNAKKQGWCLFT-UHFFFAOYSA-N
MW415.83 g/mol
LogP3.24
Rot. Bonds6

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 8788122) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
PubChem CID8788122
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIInChI=1S/C21H18ClNO6/c1-12-7-18-16(9-17(12)22)14(8-19(24)29-18)11-28-20(25)10-23-21(26)13-3-5-15(27-2)6-4-13/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyXFHNAKKQGWCLFT-UHFFFAOYSA-N
XLogP3.24
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853741
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269525
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate (CID 8788122) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate?
The InChIKey is XFHNAKKQGWCLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-12-7-18-16(9-17(12)22)14(8-19(24)29-18)11-28-20(25)10-23-21(26)13-3-5-15(27-2)6-4-13/h3-9H,10-11H2,1-2H3,(H,23,26).
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 415.83 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 8788122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).