methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate

C25H18ClNO3 — CID 102162875

IUPACmethyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H18ClNO3/c1-30-25(29)21-16-22(27(24(21)28)20-14-12-19(26)13-15-20)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16H,1H3
InChIKeyDUHZDNKEEWWFSP-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.25
Rot. Bonds4

About methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate

methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate (PubChem CID 102162875) has the molecular formula C25H18ClNO3 and a molecular weight of 415.88 g/mol. Its IUPAC name is methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate
PubChem CID102162875
Molecular FormulaC25H18ClNO3
Molecular Weight415.88 g/mol
Exact Mass415.10
IUPAC Namemethyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H18ClNO3/c1-30-25(29)21-16-22(27(24(21)28)20-14-12-19(26)13-15-20)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16H,1H3
InChIKeyDUHZDNKEEWWFSP-UHFFFAOYSA-N
XLogP5.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate (CID 102162875) is methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate is COC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate?
The InChIKey is DUHZDNKEEWWFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO3/c1-30-25(29)21-16-22(27(24(21)28)20-14-12-19(26)13-15-20)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-16H,1H3.
What are the key properties of methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate?
methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 102162875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).