ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate

C26H30N2O2 — CID 143040306

IUPACethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
SMILESCC.CCOC(=O)c1c(-c2ccc(Cc3ccccc3C)cc2)c(C#N)c(C)n1C
InChIInChI=1S/C24H24N2O2.C2H6/c1-5-28-24(27)23-22(21(15-25)17(3)26(23)4)19-12-10-18(11-13-19)14-20-9-7-6-8-16(20)2;1-2/h6-13H,5,14H2,1-4H3;1-2H3
InChIKeyDQRLGWDABFRMHV-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.97
Rot. Bonds5

About ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate

ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate (PubChem CID 143040306) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
PubChem CID143040306
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Nameethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
SMILESCC.CCOC(=O)c1c(-c2ccc(Cc3ccccc3C)cc2)c(C#N)c(C)n1C
InChIInChI=1S/C24H24N2O2.C2H6/c1-5-28-24(27)23-22(21(15-25)17(3)26(23)4)19-12-10-18(11-13-19)14-20-9-7-6-8-16(20)2;1-2/h6-13H,5,14H2,1-4H3;1-2H3
InChIKeyDQRLGWDABFRMHV-UHFFFAOYSA-N
XLogP5.97
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate (CID 143040306) is ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate is CC.CCOC(=O)c1c(-c2ccc(Cc3ccccc3C)cc2)c(C#N)c(C)n1C.
What is the InChIKey of ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is DQRLGWDABFRMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2.C2H6/c1-5-28-24(27)23-22(21(15-25)17(3)26(23)4)19-12-10-18(11-13-19)14-20-9-7-6-8-16(20)2;1-2/h6-13H,5,14H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate?
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 143040306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).