(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

C16H17NO3 — CID 16769688

IUPAC(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1
InChIInChI=1S/C16H17NO3/c1-11-10-13(4-9-16(18)19)12(2)17(11)14-5-7-15(20-3)8-6-14/h4-10H,1-3H3,(H,18,19)/b9-4+
InChIKeyXBFAVNKNIRBRDQ-RUDMXATFSA-N
MW271.32 g/mol
LogP3.20
Rot. Bonds4

About (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 16769688) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
PubChem CID16769688
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1
InChIInChI=1S/C16H17NO3/c1-11-10-13(4-9-16(18)19)12(2)17(11)14-5-7-15(20-3)8-6-14/h4-10H,1-3H3,(H,18,19)/b9-4+
InChIKeyXBFAVNKNIRBRDQ-RUDMXATFSA-N
XLogP3.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (CID 16769688) is (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is COc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1.
What is the InChIKey of (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is XBFAVNKNIRBRDQ-RUDMXATFSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-10-13(4-9-16(18)19)12(2)17(11)14-5-7-15(20-3)8-6-14/h4-10H,1-3H3,(H,18,19)/b9-4+.
What are the key properties of (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 16769688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).