sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate

C37H31N2NaO4 — CID 23686549

IUPACsodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate
SMILESCC(CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C37H32N2O4.Na/c1-25(37(40)41)22-34(26-12-18-32(19-13-26)42-23-30-16-10-28-6-2-4-8-35(28)38-30)27-14-20-33(21-15-27)43-24-31-17-11-29-7-3-5-9-36(29)39-31;/h2-21,25,34H,22-24H2,1H3,(H,40,41);/q;+1/p-1
InChIKeyVJXYOTZWKJKRLF-UHFFFAOYSA-M
MW590.66 g/mol
LogP3.85
Rot. Bonds11

About sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate

sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate (PubChem CID 23686549) has the molecular formula C37H31N2NaO4 and a molecular weight of 590.66 g/mol. Its IUPAC name is sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate.

Molecular Properties

Compound Namesodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate
PubChem CID23686549
Molecular FormulaC37H31N2NaO4
Molecular Weight590.66 g/mol
Exact Mass590.22
IUPAC Namesodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate
SMILESCC(CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C37H32N2O4.Na/c1-25(37(40)41)22-34(26-12-18-32(19-13-26)42-23-30-16-10-28-6-2-4-8-35(28)38-30)27-14-20-33(21-15-27)43-24-31-17-11-29-7-3-5-9-36(29)39-31;/h2-21,25,34H,22-24H2,1H3,(H,40,41);/q;+1/p-1
InChIKeyVJXYOTZWKJKRLF-UHFFFAOYSA-M
XLogP3.85
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Veliflapon
CID 123723
L 674573
CID 124437
A-93178
CID 101018054
Abt-080
CID 9850972
S(alpha)-methyl-6-(2-quinolinylmethoxy)-2-naphthaleneacetic acid
CID 129863
Methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate
CID 70696345
4-(2-((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)ethyl)benzoic acid
CID 9804436
4-[3-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid ethyl ester
CID 9820486
4-[3-[7-(2-Quinolinylmethoxy)-2-naphthyloxy]propyl]benzoic acid
CID 9847235
2-{Cyclohexyl-[4-(quinolin-2-ylmethoxy)-phenyl]-methoxyimino}-propionic acid
CID 9867465
(2E)-2-[(S)-cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
CID 9867467
4-[4-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid ethyl ester
CID 9951001

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate?
The IUPAC name of sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate (CID 23686549) is sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate.
What is the SMILES notation for sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate?
The canonical SMILES for sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate is CC(CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate?
The InChIKey is VJXYOTZWKJKRLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H32N2O4.Na/c1-25(37(40)41)22-34(26-12-18-32(19-13-26)42-23-30-16-10-28-6-2-4-8-35(28)38-30)27-14-20-33(21-15-27)43-24-31-17-11-29-7-3-5-9-36(29)39-31;/h2-21,25,34H,22-24H2,1H3,(H,40,41);/q;+1/p-1.
What are the key properties of sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate?
sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate has a molecular weight of 590.66 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoate is sourced from PubChem (CID 23686549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).