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

C28H31NO4 — CID 58863622

IUPACtert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
SMILESCc1ccc(C(=O)c2cccn2CC/C=C/c2cccc(OCC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C28H31NO4/c1-21-13-15-23(16-14-21)27(31)25-12-8-18-29(25)17-6-5-9-22-10-7-11-24(19-22)32-20-26(30)33-28(2,3)4/h5,7-16,18-19H,6,17,20H2,1-4H3/b9-5+
InChIKeyMBMUUWQYPZILFA-WEVVVXLNSA-N
MW445.56 g/mol
LogP5.85
Rot. Bonds9

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

tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate (PubChem CID 58863622) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
PubChem CID58863622
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nametert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
SMILESCc1ccc(C(=O)c2cccn2CC/C=C/c2cccc(OCC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C28H31NO4/c1-21-13-15-23(16-14-21)27(31)25-12-8-18-29(25)17-6-5-9-22-10-7-11-24(19-22)32-20-26(30)33-28(2,3)4/h5,7-16,18-19H,6,17,20H2,1-4H3/b9-5+
InChIKeyMBMUUWQYPZILFA-WEVVVXLNSA-N
XLogP5.85
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid
CID 21101254
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 140514201
methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
CID 90909020
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863607
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520
tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate
CID 166860175
2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143420
[1-[(E)-3-(4-chloro-3-hydroxyphenyl)prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 89258991
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate (CID 58863622) is tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate is Cc1ccc(C(=O)c2cccn2CC/C=C/c2cccc(OCC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate?
The InChIKey is MBMUUWQYPZILFA-WEVVVXLNSA-N. The full InChI is InChI=1S/C28H31NO4/c1-21-13-15-23(16-14-21)27(31)25-12-8-18-29(25)17-6-5-9-22-10-7-11-24(19-22)32-20-26(30)33-28(2,3)4/h5,7-16,18-19H,6,17,20H2,1-4H3/b9-5+.
What are the key properties of tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate?
tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate has a molecular weight of 445.56 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate is sourced from PubChem (CID 58863622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).