dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate

C30H31N3O5 — CID 6006748

IUPACdimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)c2cc(C)n(-c3cc(C(=O)OC)cc(C(=O)OC)c3)c2C)cc1
InChIInChI=1S/C30H31N3O5/c1-7-32(8-2)25-11-9-21(10-12-25)14-24(18-31)28(34)27-13-19(3)33(20(27)4)26-16-22(29(35)37-5)15-23(17-26)30(36)38-6/h9-17H,7-8H2,1-6H3/b24-14+
InChIKeyAEUWMIXQJUIVPA-ZVHZXABRSA-N
MW513.59 g/mol
LogP5.30
Rot. Bonds9

About dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 6006748) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID6006748
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Namedimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)c2cc(C)n(-c3cc(C(=O)OC)cc(C(=O)OC)c3)c2C)cc1
InChIInChI=1S/C30H31N3O5/c1-7-32(8-2)25-11-9-21(10-12-25)14-24(18-31)28(34)27-13-19(3)33(20(27)4)26-16-22(29(35)37-5)15-23(17-26)30(36)38-6/h9-17H,7-8H2,1-6H3/b24-14+
InChIKeyAEUWMIXQJUIVPA-ZVHZXABRSA-N
XLogP5.30
TPSA101.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (CID 6006748) is dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is CCN(CC)c1ccc(/C=C(\C#N)C(=O)c2cc(C)n(-c3cc(C(=O)OC)cc(C(=O)OC)c3)c2C)cc1.
What is the InChIKey of dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is AEUWMIXQJUIVPA-ZVHZXABRSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-7-32(8-2)25-11-9-21(10-12-25)14-24(18-31)28(34)27-13-19(3)33(20(27)4)26-16-22(29(35)37-5)15-23(17-26)30(36)38-6/h9-17H,7-8H2,1-6H3/b24-14+.
What are the key properties of dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 513.59 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 6006748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).