methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate

C18H22N2O5 — CID 134912283

IUPACmethyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate
SMILESCOC(=O)CCCc1c(NC(C)=O)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C18H22N2O5/c1-11(21)19-17-14(6-5-7-16(22)24-4)13-9-8-12(20(2)3)10-15(13)25-18(17)23/h8-10H,5-7H2,1-4H3,(H,19,21)
InChIKeyLNEPBZSTEYOEAP-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate

methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate (PubChem CID 134912283) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate
PubChem CID134912283
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate
SMILESCOC(=O)CCCc1c(NC(C)=O)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C18H22N2O5/c1-11(21)19-17-14(6-5-7-16(22)24-4)13-9-8-12(20(2)3)10-15(13)25-18(17)23/h8-10H,5-7H2,1-4H3,(H,19,21)
InChIKeyLNEPBZSTEYOEAP-UHFFFAOYSA-N
XLogP2.31
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate?
The IUPAC name of methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate (CID 134912283) is methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate.
What is the SMILES notation for methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate?
The canonical SMILES for methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate is COC(=O)CCCc1c(NC(C)=O)c(=O)oc2cc(N(C)C)ccc12.
What is the InChIKey of methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate?
The InChIKey is LNEPBZSTEYOEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(21)19-17-14(6-5-7-16(22)24-4)13-9-8-12(20(2)3)10-15(13)25-18(17)23/h8-10H,5-7H2,1-4H3,(H,19,21).
What are the key properties of methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate?
methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate has a molecular weight of 346.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetamido-7-(dimethylamino)-2-oxochromen-4-yl]butanoate is sourced from PubChem (CID 134912283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).