sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate

C23H20NNaO4 — CID 50942026

IUPACsodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C23H21NO4.Na/c1-17-9-11-19(12-10-17)23(27)21-8-4-14-24(21)13-3-6-18-5-2-7-20(15-18)28-16-22(25)26;/h2-12,14-15H,13,16H2,1H3,(H,25,26);/q;+1/p-1/b6-3+;
InChIKeyAULAMEWIMBZFRL-ZIKNSQGESA-M
MW397.41 g/mol
LogP-0.13
Rot. Bonds8

About sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate

sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate (PubChem CID 50942026) has the molecular formula C23H20NNaO4 and a molecular weight of 397.41 g/mol. Its IUPAC name is sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate
PubChem CID50942026
Molecular FormulaC23H20NNaO4
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Namesodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C23H21NO4.Na/c1-17-9-11-19(12-10-17)23(27)21-8-4-14-24(21)13-3-6-18-5-2-7-20(15-18)28-16-22(25)26;/h2-12,14-15H,13,16H2,1H3,(H,25,26);/q;+1/p-1/b6-3+;
InChIKeyAULAMEWIMBZFRL-ZIKNSQGESA-M
XLogP-0.13
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate?
The IUPAC name of sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate (CID 50942026) is sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate?
The canonical SMILES for sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate is Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)[O-])c2)cc1.[Na+].
What is the InChIKey of sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate?
The InChIKey is AULAMEWIMBZFRL-ZIKNSQGESA-M. The full InChI is InChI=1S/C23H21NO4.Na/c1-17-9-11-19(12-10-17)23(27)21-8-4-14-24(21)13-3-6-18-5-2-7-20(15-18)28-16-22(25)26;/h2-12,14-15H,13,16H2,1H3,(H,25,26);/q;+1/p-1/b6-3+;.
What are the key properties of sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate?
sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate has a molecular weight of 397.41 g/mol, XLogP of -0.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 50942026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).