methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate

C27H25NO2 — CID 164675467

IUPACmethyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(C2c3ccccc3CCc3ccccc32)CC1c1ccccc1
InChIInChI=1S/C27H25NO2/c1-30-27(29)25-18-28(17-24(25)19-9-3-2-4-10-19)26-22-13-7-5-11-20(22)15-16-21-12-6-8-14-23(21)26/h2-14,18,24,26H,15-17H2,1H3
InChIKeyZMIMJICYBQLRJA-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.03
Rot. Bonds3

About methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate

methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate (PubChem CID 164675467) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate
PubChem CID164675467
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Namemethyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(C2c3ccccc3CCc3ccccc32)CC1c1ccccc1
InChIInChI=1S/C27H25NO2/c1-30-27(29)25-18-28(17-24(25)19-9-3-2-4-10-19)26-22-13-7-5-11-20(22)15-16-21-12-6-8-14-23(21)26/h2-14,18,24,26H,15-17H2,1H3
InChIKeyZMIMJICYBQLRJA-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
methyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508520
ethyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508523
methyl 1-(naphthalen-1-ylmethyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 71508597
ethyl 1-(naphthalen-1-ylmethyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 71508598
methyl 1-benzyl-4-naphthalen-1-yl-4H-pyridine-3-carboxylate
CID 71508599
ethyl 1-benzyl-4-naphthalen-1-yl-4H-pyridine-3-carboxylate
CID 71508600
methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679924
methyl (1R,2R,3S,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90680155
methyl 1-benzyl-2-ethyl-4-phenyl-2H-pyridine-5-carboxylate
CID 53231737
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate?
The IUPAC name of methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate (CID 164675467) is methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate is COC(=O)C1=CN(C2c3ccccc3CCc3ccccc32)CC1c1ccccc1.
What is the InChIKey of methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate?
The InChIKey is ZMIMJICYBQLRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-30-27(29)25-18-28(17-24(25)19-9-3-2-4-10-19)26-22-13-7-5-11-20(22)15-16-21-12-6-8-14-23(21)26/h2-14,18,24,26H,15-17H2,1H3.
What are the key properties of methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate?
methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 164675467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).