(E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid

C16H15NO4 — CID 5278567

IUPAC(E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid
SMILESCOc1ccc(C(=O)c2cc(/C=C/C(=O)O)n(C)c2)cc1
InChIInChI=1S/C16H15NO4/c1-17-10-12(9-13(17)5-8-15(18)19)16(20)11-3-6-14(21-2)7-4-11/h3-10H,1-2H3,(H,18,19)/b8-5+
InChIKeyGJARLCIKUUYWHX-VMPITWQZSA-N
MW285.30 g/mol
LogP2.36
Rot. Bonds5

About (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid

(E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid (PubChem CID 5278567) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid
PubChem CID5278567
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid
SMILESCOc1ccc(C(=O)c2cc(/C=C/C(=O)O)n(C)c2)cc1
InChIInChI=1S/C16H15NO4/c1-17-10-12(9-13(17)5-8-15(18)19)16(20)11-3-6-14(21-2)7-4-11/h3-10H,1-2H3,(H,18,19)/b8-5+
InChIKeyGJARLCIKUUYWHX-VMPITWQZSA-N
XLogP2.36
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 56841530
CID 56841530
CID 11493740
CID 11493740
CID 44397641
CID 44397641
CID 44418354
CID 44418354
CID 9805325
CID 9805325
CID 773799
CID 773799
CID 80559
CID 80559
CID 10959850
CID 10959850
CID 16194518
CID 16194518
CID 822973
CID 822973
CID 1201626
CID 1201626
CID 3007743
CID 3007743

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid (CID 5278567) is (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid is COc1ccc(C(=O)c2cc(/C=C/C(=O)O)n(C)c2)cc1.
What is the InChIKey of (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid?
The InChIKey is GJARLCIKUUYWHX-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15NO4/c1-17-10-12(9-13(17)5-8-15(18)19)16(20)11-3-6-14(21-2)7-4-11/h3-10H,1-2H3,(H,18,19)/b8-5+.
What are the key properties of (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid?
(E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 5278567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).