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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 2-(2-methylphenyl)-4-oxochromene-3-carboxylate
CID 154714903
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 2,3-dimethylbenzo[e]indole-1-carboxylate
CID 170074129
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
CID 16742342
ethyl 2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 141104085
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
ethyl 3-methyl-2,4-dioxo-13-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-12-carboxylate
CID 146667345
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471

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).