1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile

C23H24N2O3 — CID 134139595

IUPAC1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCOc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1CC1CCCCC1
InChIInChI=1S/C23H24N2O3/c1-15-10-23(26)28-22-12-21(27-2)19(11-18(15)22)20-9-8-17(13-24)25(20)14-16-6-4-3-5-7-16/h8-12,16H,3-7,14H2,1-2H3
InChIKeyLXUAEEIMSVKWHV-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.03
Rot. Bonds4

About 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile

1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134139595) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134139595
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCOc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1CC1CCCCC1
InChIInChI=1S/C23H24N2O3/c1-15-10-23(26)28-22-12-21(27-2)19(11-18(15)22)20-9-8-17(13-24)25(20)14-16-6-4-3-5-7-16/h8-12,16H,3-7,14H2,1-2H3
InChIKeyLXUAEEIMSVKWHV-UHFFFAOYSA-N
XLogP5.03
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.03
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 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134139595) is 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile is COc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is LXUAEEIMSVKWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-15-10-23(26)28-22-12-21(27-2)19(11-18(15)22)20-9-8-17(13-24)25(20)14-16-6-4-3-5-7-16/h8-12,16H,3-7,14H2,1-2H3.
What are the key properties of 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).