sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate

C37H33N2NaO5 — CID 23664501

IUPACsodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate
SMILESCC(CCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.O.[Na+]
InChIInChI=1S/C37H32N2O4.Na.H2O/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31;;/h2-21H,22-25H2,1H3,(H,40,41);;1H2/q;+1;/p-1
InChIKeyRGFRZGIQLAQIGO-UHFFFAOYSA-M
MW608.67 g/mol
LogP2.96
Rot. Bonds11

About sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate

sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate (PubChem CID 23664501) has the molecular formula C37H33N2NaO5 and a molecular weight of 608.67 g/mol. Its IUPAC name is sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate.

Molecular Properties

Compound Namesodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate
PubChem CID23664501
Molecular FormulaC37H33N2NaO5
Molecular Weight608.67 g/mol
Exact Mass608.23
IUPAC Namesodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate
SMILESCC(CCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.O.[Na+]
InChIInChI=1S/C37H32N2O4.Na.H2O/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31;;/h2-21H,22-25H2,1H3,(H,40,41);;1H2/q;+1;/p-1
InChIKeyRGFRZGIQLAQIGO-UHFFFAOYSA-M
XLogP2.96
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-1-ol
CID 10769106
methyl 4-(4-naphthalen-2-yloxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]pentanoate
CID 10793105
sodium;hydride;4-[4-[(2-methylbenzimidazol-2-yl)methoxy]phenyl]-4-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 173297513
S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate
CID 19069071
sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate
CID 23681324
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate
CID 10579134
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
CID 162335511
CID 162335511
[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
CID 152710097

Frequently Asked Questions

What is the IUPAC name of sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate?
The IUPAC name of sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate (CID 23664501) is sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate.
What is the SMILES notation for sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate?
The canonical SMILES for sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate is CC(CCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.O.[Na+].
What is the InChIKey of sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate?
The InChIKey is RGFRZGIQLAQIGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H32N2O4.Na.H2O/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31;;/h2-21H,22-25H2,1H3,(H,40,41);;1H2/q;+1;/p-1.
What are the key properties of sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate?
sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate has a molecular weight of 608.67 g/mol, XLogP of 2.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate is sourced from PubChem (CID 23664501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).