(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate

C18H14FNO4 — CID 27997956

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(F)cc3N)cc(=O)oc2c1
InChIInChI=1S/C18H14FNO4/c1-10-2-4-13-11(7-17(21)24-16(13)6-10)9-23-18(22)14-5-3-12(19)8-15(14)20/h2-8H,9,20H2,1H3
InChIKeyQPQOBNRBZBQJTJ-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.18
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate

(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate (PubChem CID 27997956) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
PubChem CID27997956
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(F)cc3N)cc(=O)oc2c1
InChIInChI=1S/C18H14FNO4/c1-10-2-4-13-11(7-17(21)24-16(13)6-10)9-23-18(22)14-5-3-12(19)8-15(14)20/h2-8H,9,20H2,1H3
InChIKeyQPQOBNRBZBQJTJ-UHFFFAOYSA-N
XLogP3.18
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(7-fluoro-2-oxochromen-4-yl)methyl acetate
CID 75366699
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate (CID 27997956) is (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate is Cc1ccc2c(COC(=O)c3ccc(F)cc3N)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate?
The InChIKey is QPQOBNRBZBQJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c1-10-2-4-13-11(7-17(21)24-16(13)6-10)9-23-18(22)14-5-3-12(19)8-15(14)20/h2-8H,9,20H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate has a molecular weight of 327.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate is sourced from PubChem (CID 27997956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).