tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate

C32H39NO3 — CID 68654540

IUPACtert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate
SMILESCC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3cccn3C(=O)OC(C)(C)C)cc2)CC(C)(C)C1
InChIInChI=1S/C32H39NO3/c1-30(2,3)36-29(35)33-18-8-9-27(33)22-10-12-23(13-11-22)28(24-14-16-26(34)17-15-24)25-19-31(4,5)21-32(6,7)20-25/h8-18,34H,19-21H2,1-7H3
InChIKeySFJCFJGYTGSERN-UHFFFAOYSA-N
MW485.67 g/mol
LogP8.68
Rot. Bonds3

About tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate

tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate (PubChem CID 68654540) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate
PubChem CID68654540
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Nametert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate
SMILESCC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3cccn3C(=O)OC(C)(C)C)cc2)CC(C)(C)C1
InChIInChI=1S/C32H39NO3/c1-30(2,3)36-29(35)33-18-8-9-27(33)22-10-12-23(13-11-22)28(24-14-16-26(34)17-15-24)25-19-31(4,5)21-32(6,7)20-25/h8-18,34H,19-21H2,1-7H3
InChIKeySFJCFJGYTGSERN-UHFFFAOYSA-N
XLogP8.68
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate (CID 68654540) is tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate is CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3cccn3C(=O)OC(C)(C)C)cc2)CC(C)(C)C1.
What is the InChIKey of tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate?
The InChIKey is SFJCFJGYTGSERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO3/c1-30(2,3)36-29(35)33-18-8-9-27(33)22-10-12-23(13-11-22)28(24-14-16-26(34)17-15-24)25-19-31(4,5)21-32(6,7)20-25/h8-18,34H,19-21H2,1-7H3.
What are the key properties of tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate has a molecular weight of 485.67 g/mol, XLogP of 8.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 68654540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).