sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate

C24H22NNaO3 — CID 58863653

IUPACsodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3cccc(CCC(=O)[O-])c3)c2)cc1.[Na+]
InChIInChI=1S/C24H23NO3.Na/c1-18-7-10-21(11-8-18)24(28)22-13-15-25(17-22)14-3-6-19-4-2-5-20(16-19)9-12-23(26)27;/h2-8,10-11,13,15-17H,9,12,14H2,1H3,(H,26,27);/q;+1/p-1/b6-3+;
InChIKeyMPOQFQYNZIOPRM-ZIKNSQGESA-M
MW395.43 g/mol
LogP0.43
Rot. Bonds8

About sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate

sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate (PubChem CID 58863653) has the molecular formula C24H22NNaO3 and a molecular weight of 395.43 g/mol. Its IUPAC name is sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate
PubChem CID58863653
Molecular FormulaC24H22NNaO3
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Namesodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3cccc(CCC(=O)[O-])c3)c2)cc1.[Na+]
InChIInChI=1S/C24H23NO3.Na/c1-18-7-10-21(11-8-18)24(28)22-13-15-25(17-22)14-3-6-19-4-2-5-20(16-19)9-12-23(26)27;/h2-8,10-11,13,15-17H,9,12,14H2,1H3,(H,26,27);/q;+1/p-1/b6-3+;
InChIKeyMPOQFQYNZIOPRM-ZIKNSQGESA-M
XLogP0.43
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone
CID 58863760
2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid
CID 58863685
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430851
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
3-[3-(3-hydroxyprop-1-enyl)phenyl]propanoic acid
CID 169453778
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid
CID 71194677
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
CID 142822410
2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid
CID 71194675
[3-[(E)-3-pyrrol-1-ylprop-1-enyl]phenyl]methanol
CID 173153932

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate?
The IUPAC name of sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate (CID 58863653) is sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate.
What is the SMILES notation for sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate?
The canonical SMILES for sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate is Cc1ccc(C(=O)c2ccn(C/C=C/c3cccc(CCC(=O)[O-])c3)c2)cc1.[Na+].
What is the InChIKey of sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate?
The InChIKey is MPOQFQYNZIOPRM-ZIKNSQGESA-M. The full InChI is InChI=1S/C24H23NO3.Na/c1-18-7-10-21(11-8-18)24(28)22-13-15-25(17-22)14-3-6-19-4-2-5-20(16-19)9-12-23(26)27;/h2-8,10-11,13,15-17H,9,12,14H2,1H3,(H,26,27);/q;+1/p-1/b6-3+;.
What are the key properties of sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate?
sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate has a molecular weight of 395.43 g/mol, XLogP of 0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate is sourced from PubChem (CID 58863653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).