2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid

C28H29NO4 — CID 59430851

IUPAC2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3ccc(/C=C/COC(C)(C)C(=O)O)cc3)c2)cc1
InChIInChI=1S/C28H29NO4/c1-21-8-14-24(15-9-21)26(30)25-16-18-29(20-25)17-4-6-22-10-12-23(13-11-22)7-5-19-33-28(2,3)27(31)32/h4-16,18,20H,17,19H2,1-3H3,(H,31,32)/b6-4+,7-5+
InChIKeyKXRNKHCZHIDXMG-YDFGWWAZSA-N
MW443.54 g/mol
LogP5.63
Rot. Bonds10

About 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid

2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid (PubChem CID 59430851) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid
PubChem CID59430851
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3ccc(/C=C/COC(C)(C)C(=O)O)cc3)c2)cc1
InChIInChI=1S/C28H29NO4/c1-21-8-14-24(15-9-21)26(30)25-16-18-29(20-25)17-4-6-22-10-12-23(13-11-22)7-5-19-33-28(2,3)27(31)32/h4-16,18,20H,17,19H2,1-3H3,(H,31,32)/b6-4+,7-5+
InChIKeyKXRNKHCZHIDXMG-YDFGWWAZSA-N
XLogP5.63
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid (CID 59430851) is 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid is Cc1ccc(C(=O)c2ccn(C/C=C/c3ccc(/C=C/COC(C)(C)C(=O)O)cc3)c2)cc1.
What is the InChIKey of 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid?
The InChIKey is KXRNKHCZHIDXMG-YDFGWWAZSA-N. The full InChI is InChI=1S/C28H29NO4/c1-21-8-14-24(15-9-21)26(30)25-16-18-29(20-25)17-4-6-22-10-12-23(13-11-22)7-5-19-33-28(2,3)27(31)32/h4-16,18,20H,17,19H2,1-3H3,(H,31,32)/b6-4+,7-5+.
What are the key properties of 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid?
2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid has a molecular weight of 443.54 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid is sourced from PubChem (CID 59430851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).