(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate

C21H18FNO5 — CID 8662659

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
SMILESCc1ccc2c(COC(=O)CNC(=O)c3cccc(F)c3)cc(=O)oc2c1C
InChIInChI=1S/C21H18FNO5/c1-12-6-7-17-15(9-18(24)28-20(17)13(12)2)11-27-19(25)10-23-21(26)14-4-3-5-16(22)8-14/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyPOGBIFJDPFJVPK-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.02
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 8662659) has the molecular formula C21H18FNO5 and a molecular weight of 383.38 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID8662659
Molecular FormulaC21H18FNO5
Molecular Weight383.38 g/mol
Exact Mass383.12
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
SMILESCc1ccc2c(COC(=O)CNC(=O)c3cccc(F)c3)cc(=O)oc2c1C
InChIInChI=1S/C21H18FNO5/c1-12-6-7-17-15(9-18(24)28-20(17)13(12)2)11-27-19(25)10-23-21(26)14-4-3-5-16(22)8-14/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyPOGBIFJDPFJVPK-UHFFFAOYSA-N
XLogP3.02
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
(4-bromo-2-fluorophenyl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662567
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8913913
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-acetamido-3-phenylpropanoate
CID 42898434
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132686
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51556586
(2,6-dichlorophenyl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662771

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate (CID 8662659) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate is Cc1ccc2c(COC(=O)CNC(=O)c3cccc(F)c3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is POGBIFJDPFJVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5/c1-12-6-7-17-15(9-18(24)28-20(17)13(12)2)11-27-19(25)10-23-21(26)14-4-3-5-16(22)8-14/h3-9H,10-11H2,1-2H3,(H,23,26).
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 383.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8662659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).