methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate

C20H17NO3 — CID 73213332

IUPACmethyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc[nH]1
InChIInChI=1S/C20H17NO3/c1-12-17(20(22)23-2)19(15-8-5-11-21-15)18-14-7-4-3-6-13(14)9-10-16(18)24-12/h3-11,19,21H,1-2H3
InChIKeyOPAQJUKYGLVIAL-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.14
Rot. Bonds2

About methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate

methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 73213332) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID73213332
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Namemethyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc[nH]1
InChIInChI=1S/C20H17NO3/c1-12-17(20(22)23-2)19(15-8-5-11-21-15)18-14-7-4-3-6-13(14)9-10-16(18)24-12/h3-11,19,21H,1-2H3
InChIKeyOPAQJUKYGLVIAL-UHFFFAOYSA-N
XLogP4.14
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate (CID 73213332) is methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate is COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc[nH]1.
What is the InChIKey of methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is OPAQJUKYGLVIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-12-17(20(22)23-2)19(15-8-5-11-21-15)18-14-7-4-3-6-13(14)9-10-16(18)24-12/h3-11,19,21H,1-2H3.
What are the key properties of methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate?
methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 73213332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).