ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate

C26H25NO2 — CID 164675466

IUPACethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=CN(C(c2ccccc2)c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C26H25NO2/c1-2-29-26(28)24-19-27(18-23(24)20-12-6-3-7-13-20)25(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,25H,2,18H2,1H3
InChIKeyKVDZIKYMNIKGBV-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.32
Rot. Bonds6

About ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate

ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate (PubChem CID 164675466) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
PubChem CID164675466
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Nameethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=CN(C(c2ccccc2)c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C26H25NO2/c1-2-29-26(28)24-19-27(18-23(24)20-12-6-3-7-13-20)25(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,25H,2,18H2,1H3
InChIKeyKVDZIKYMNIKGBV-UHFFFAOYSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate?
The IUPAC name of ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate (CID 164675466) is ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate is CCOC(=O)C1=CN(C(c2ccccc2)c2ccccc2)CC1c1ccccc1.
What is the InChIKey of ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate?
The InChIKey is KVDZIKYMNIKGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-2-29-26(28)24-19-27(18-23(24)20-12-6-3-7-13-20)25(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,25H,2,18H2,1H3.
What are the key properties of ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate?
ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 164675466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).