tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate

C27H31NO3Sn — CID 10650030

IUPACtert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2ccccc2)c(/C=C/c2ccccc2)c1[Sn](C)(C)C
InChIInChI=1S/C24H22NO3.3CH3.Sn/c1-24(2,3)28-23(27)25-16-20(15-14-18-10-6-4-7-11-18)21(17-25)22(26)19-12-8-5-9-13-19;;;;/h4-15,17H,1-3H3;3*1H3;/b15-14+;;;;
InChIKeyCTGMNDPCWZMUBG-YRWWQZRJSA-N
MW536.26 g/mol
LogP6.22
Rot. Bonds5

About tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate

tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate (PubChem CID 10650030) has the molecular formula C27H31NO3Sn and a molecular weight of 536.26 g/mol. Its IUPAC name is tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate
PubChem CID10650030
Molecular FormulaC27H31NO3Sn
Molecular Weight536.26 g/mol
Exact Mass537.13
IUPAC Nametert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2ccccc2)c(/C=C/c2ccccc2)c1[Sn](C)(C)C
InChIInChI=1S/C24H22NO3.3CH3.Sn/c1-24(2,3)28-23(27)25-16-20(15-14-18-10-6-4-7-11-18)21(17-25)22(26)19-12-8-5-9-13-19;;;;/h4-15,17H,1-3H3;3*1H3;/b15-14+;;;;
InChIKeyCTGMNDPCWZMUBG-YRWWQZRJSA-N
XLogP6.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.26
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate
CID 135002568
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
CID 102510563
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 141284239
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate
CID 68618448
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 68713676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate (CID 10650030) is tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)c2ccccc2)c(/C=C/c2ccccc2)c1[Sn](C)(C)C.
What is the InChIKey of tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate?
The InChIKey is CTGMNDPCWZMUBG-YRWWQZRJSA-N. The full InChI is InChI=1S/C24H22NO3.3CH3.Sn/c1-24(2,3)28-23(27)25-16-20(15-14-18-10-6-4-7-11-18)21(17-25)22(26)19-12-8-5-9-13-19;;;;/h4-15,17H,1-3H3;3*1H3;/b15-14+;;;;.
What are the key properties of tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate?
tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate has a molecular weight of 536.26 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate is sourced from PubChem (CID 10650030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).