sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate

C34H31N4NaO4 — CID 44578765

IUPACsodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.[Na+]
InChIInChI=1S/C34H32N4O4.Na/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41;/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41);/q;+1/p-1
InChIKeyKQJNPHDTBVUCDU-UHFFFAOYSA-M
MW582.64 g/mol
LogP1.73
Rot. Bonds7

About sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate

sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate (PubChem CID 44578765) has the molecular formula C34H31N4NaO4 and a molecular weight of 582.64 g/mol. Its IUPAC name is sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namesodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate
PubChem CID44578765
Molecular FormulaC34H31N4NaO4
Molecular Weight582.64 g/mol
Exact Mass582.22
IUPAC Namesodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.[Na+]
InChIInChI=1S/C34H32N4O4.Na/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41;/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41);/q;+1/p-1
InChIKeyKQJNPHDTBVUCDU-UHFFFAOYSA-M
XLogP1.73
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate?
The IUPAC name of sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate (CID 44578765) is sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate.
What is the SMILES notation for sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate?
The canonical SMILES for sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.[Na+].
What is the InChIKey of sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate?
The InChIKey is KQJNPHDTBVUCDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H32N4O4.Na/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41;/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41);/q;+1/p-1.
What are the key properties of sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate?
sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate has a molecular weight of 582.64 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 44578765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).