sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate

C26H26NNaO4 — CID 59430736

IUPACsodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCc1ccc(C(=O)c2cccn2C/C=C\c2ccc(COC(C)(C)C(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C26H27NO4.Na/c1-19-8-14-22(15-9-19)24(28)23-7-5-17-27(23)16-4-6-20-10-12-21(13-11-20)18-31-26(2,3)25(29)30;/h4-15,17H,16,18H2,1-3H3,(H,29,30);/q;+1/p-1/b6-4-;
InChIKeyZBOZYEOBNKNKCR-YHSAGPEESA-M
MW439.49 g/mol
LogP0.79
Rot. Bonds9

About sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate

sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (PubChem CID 59430736) has the molecular formula C26H26NNaO4 and a molecular weight of 439.49 g/mol. Its IUPAC name is sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.

Molecular Properties

Compound Namesodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
PubChem CID59430736
Molecular FormulaC26H26NNaO4
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Namesodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCc1ccc(C(=O)c2cccn2C/C=C\c2ccc(COC(C)(C)C(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C26H27NO4.Na/c1-19-8-14-22(15-9-19)24(28)23-7-5-17-27(23)16-4-6-20-10-12-21(13-11-20)18-31-26(2,3)25(29)30;/h4-15,17H,16,18H2,1-3H3,(H,29,30);/q;+1/p-1/b6-4-;
InChIKeyZBOZYEOBNKNKCR-YHSAGPEESA-M
XLogP0.79
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrrole-derivative1
CID 21101227
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate
CID 5104592
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 9467964
2-(3-(3-(2-(4-methoxybenzoyl)-1H-pyrrol-1-yl)prop-1-enyl)phenoxy)acetic acid
CID 22928715
sodium 2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetate
CID 50942026
2-[3-[3-[2-(4-Methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143846
4-(Methoxycarbonyl)benzyl 2-pyridinecarboxylate
CID 1088635

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The IUPAC name of sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (CID 59430736) is sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.
What is the SMILES notation for sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The canonical SMILES for sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is Cc1ccc(C(=O)c2cccn2C/C=C\c2ccc(COC(C)(C)C(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The InChIKey is ZBOZYEOBNKNKCR-YHSAGPEESA-M. The full InChI is InChI=1S/C26H27NO4.Na/c1-19-8-14-22(15-9-19)24(28)23-7-5-17-27(23)16-4-6-20-10-12-21(13-11-20)18-31-26(2,3)25(29)30;/h4-15,17H,16,18H2,1-3H3,(H,29,30);/q;+1/p-1/b6-4-;.
What are the key properties of sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate has a molecular weight of 439.49 g/mol, XLogP of 0.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-2-[[4-[(Z)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is sourced from PubChem (CID 59430736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).