(E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid

C16H15NO3 — CID 5278575

IUPAC(E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid
SMILESCc1ccc(C(=O)c2cc(/C=C/C(=O)O)n(C)c2)cc1
InChIInChI=1S/C16H15NO3/c1-11-3-5-12(6-4-11)16(20)13-9-14(17(2)10-13)7-8-15(18)19/h3-10H,1-2H3,(H,18,19)/b8-7+
InChIKeyXLEKJHUTDJCLHP-BQYQJAHWSA-N
MW269.30 g/mol
LogP2.66
Rot. Bonds4

About (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid (PubChem CID 5278575) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid
PubChem CID5278575
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid
SMILESCc1ccc(C(=O)c2cc(/C=C/C(=O)O)n(C)c2)cc1
InChIInChI=1S/C16H15NO3/c1-11-3-5-12(6-4-11)16(20)13-9-14(17(2)10-13)7-8-15(18)19/h3-10H,1-2H3,(H,18,19)/b8-7+
InChIKeyXLEKJHUTDJCLHP-BQYQJAHWSA-N
XLogP2.66
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid (CID 5278575) is (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid is Cc1ccc(C(=O)c2cc(/C=C/C(=O)O)n(C)c2)cc1.
What is the InChIKey of (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is XLEKJHUTDJCLHP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-3-5-12(6-4-11)16(20)13-9-14(17(2)10-13)7-8-15(18)19/h3-10H,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 5278575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).