methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate

C19H19NO4 — CID 9262893

IUPACmethyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H19NO4/c1-23-17(21)7-4-10-20-12-14-11-18(22)24-16-9-8-13-5-2-3-6-15(13)19(14)16/h2-3,5-6,8-9,11,20H,4,7,10,12H2,1H3
InChIKeyHRVXPOUWABBHBY-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.99
Rot. Bonds6

About methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate

methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate (PubChem CID 9262893) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
PubChem CID9262893
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H19NO4/c1-23-17(21)7-4-10-20-12-14-11-18(22)24-16-9-8-13-5-2-3-6-15(13)19(14)16/h2-3,5-6,8-9,11,20H,4,7,10,12H2,1H3
InChIKeyHRVXPOUWABBHBY-UHFFFAOYSA-N
XLogP2.99
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate (CID 9262893) is methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate is COC(=O)CCCNCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate?
The InChIKey is HRVXPOUWABBHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-17(21)7-4-10-20-12-14-11-18(22)24-16-9-8-13-5-2-3-6-15(13)19(14)16/h2-3,5-6,8-9,11,20H,4,7,10,12H2,1H3.
What are the key properties of methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate?
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate has a molecular weight of 325.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate is sourced from PubChem (CID 9262893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).