ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate

C25H19NO4 — CID 122372067

IUPACethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)n(C)c2c(=O)oc3ccccc3c12
InChIInChI=1S/C25H19NO4/c1-3-29-24(27)21-20-18-12-6-7-14-19(18)30-25(28)23(20)26(2)22(21)17-13-8-10-15-9-4-5-11-16(15)17/h4-14H,3H2,1-2H3
InChIKeyACCJEGYKDMQYFP-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.28
Rot. Bonds3

About ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate

ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate (PubChem CID 122372067) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate
PubChem CID122372067
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Nameethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)n(C)c2c(=O)oc3ccccc3c12
InChIInChI=1S/C25H19NO4/c1-3-29-24(27)21-20-18-12-6-7-14-19(18)30-25(28)23(20)26(2)22(21)17-13-8-10-15-9-4-5-11-16(15)17/h4-14H,3H2,1-2H3
InChIKeyACCJEGYKDMQYFP-UHFFFAOYSA-N
XLogP5.28
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate (CID 122372067) is ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate is CCOC(=O)c1c(-c2cccc3ccccc23)n(C)c2c(=O)oc3ccccc3c12.
What is the InChIKey of ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate?
The InChIKey is ACCJEGYKDMQYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c1-3-29-24(27)21-20-18-12-6-7-14-19(18)30-25(28)23(20)26(2)22(21)17-13-8-10-15-9-4-5-11-16(15)17/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate?
ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-naphthalen-1-yl-4-oxochromeno[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 122372067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).