ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate

C23H23NO7 — CID 3926794

IUPACethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc2cc(OC)ccc2oc1=O)c1ccc(OC)cc1
InChIInChI=1S/C23H23NO7/c1-4-30-21(25)13-19(14-5-7-16(28-2)8-6-14)24-22(26)18-12-15-11-17(29-3)9-10-20(15)31-23(18)27/h5-12,19H,4,13H2,1-3H3,(H,24,26)
InChIKeyCWZXOGSPCLGUER-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.23
Rot. Bonds8

About ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate

ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 3926794) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
PubChem CID3926794
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nameethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc2cc(OC)ccc2oc1=O)c1ccc(OC)cc1
InChIInChI=1S/C23H23NO7/c1-4-30-21(25)13-19(14-5-7-16(28-2)8-6-14)24-22(26)18-12-15-11-17(29-3)9-10-20(15)31-23(18)27/h5-12,19H,4,13H2,1-3H3,(H,24,26)
InChIKeyCWZXOGSPCLGUER-UHFFFAOYSA-N
XLogP3.23
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate (CID 3926794) is ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)c1cc2cc(OC)ccc2oc1=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is CWZXOGSPCLGUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-4-30-21(25)13-19(14-5-7-16(28-2)8-6-14)24-22(26)18-12-15-11-17(29-3)9-10-20(15)31-23(18)27/h5-12,19H,4,13H2,1-3H3,(H,24,26).
What are the key properties of ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate?
ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 425.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 3926794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).