tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate

C28H31NO4 — CID 140514201

IUPACtert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
SMILESCc1ccc(C(=O)c2cccn2C(C)/C=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31NO4/c1-20-8-14-23(15-9-20)27(31)25-7-6-18-29(25)21(2)10-11-22-12-16-24(17-13-22)32-19-26(30)33-28(3,4)5/h6-18,21H,19H2,1-5H3/b11-10+
InChIKeyCTIKXIDYSVTNSZ-ZHACJKMWSA-N
MW445.56 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate

tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate (PubChem CID 140514201) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
PubChem CID140514201
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nametert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
SMILESCc1ccc(C(=O)c2cccn2C(C)/C=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31NO4/c1-20-8-14-23(15-9-20)27(31)25-7-6-18-29(25)21(2)10-11-22-12-16-24(17-13-22)32-19-26(30)33-28(3,4)5/h6-18,21H,19H2,1-5H3/b11-10+
InChIKeyCTIKXIDYSVTNSZ-ZHACJKMWSA-N
XLogP6.02
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 58863622
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate
CID 166860175
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid
CID 69276476
tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate
CID 159406771
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
CID 57277064
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate (CID 140514201) is tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate is Cc1ccc(C(=O)c2cccn2C(C)/C=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate?
The InChIKey is CTIKXIDYSVTNSZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H31NO4/c1-20-8-14-23(15-9-20)27(31)25-7-6-18-29(25)21(2)10-11-22-12-16-24(17-13-22)32-19-26(30)33-28(3,4)5/h6-18,21H,19H2,1-5H3/b11-10+.
What are the key properties of tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate?
tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate has a molecular weight of 445.56 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate is sourced from PubChem (CID 140514201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).