sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate

C27H20ClNaO3 — CID 23677039

IUPACsodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
SMILESCc1cccc(-c2cc(Cl)ccc2OCc2ccccc2)c1-c1cccc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C27H21ClO3.Na/c1-18-7-5-12-23(26(18)20-10-6-11-21(15-20)27(29)30)24-16-22(28)13-14-25(24)31-17-19-8-3-2-4-9-19;/h2-16H,17H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyDODUUXHBBQECEY-UHFFFAOYSA-M
MW450.90 g/mol
LogP2.93
Rot. Bonds6

About sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate

sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate (PubChem CID 23677039) has the molecular formula C27H20ClNaO3 and a molecular weight of 450.90 g/mol. Its IUPAC name is sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate.

Molecular Properties

Compound Namesodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
PubChem CID23677039
Molecular FormulaC27H20ClNaO3
Molecular Weight450.90 g/mol
Exact Mass450.10
IUPAC Namesodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
SMILESCc1cccc(-c2cc(Cl)ccc2OCc2ccccc2)c1-c1cccc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C27H21ClO3.Na/c1-18-7-5-12-23(26(18)20-10-6-11-21(15-20)27(29)30)24-16-22(28)13-14-25(24)31-17-19-8-3-2-4-9-19;/h2-16H,17H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyDODUUXHBBQECEY-UHFFFAOYSA-M
XLogP2.93
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
CID 91900458
5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
CID 18718074
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid
CID 11154379
N-[3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]phenyl]methanesulfonamide
CID 11754161
2-(2-bromophenyl)-4-chloro-1-phenylmethoxybenzene
CID 69309413
N-benzyl-4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]benzamide;3-[3-[2-[(4-carboxylatophenyl)methoxy]-5-chlorophenyl]thiophen-2-yl]benzoate;4-[[2-[2-(4-carboxylatophenyl)thiophen-3-yl]-4-chlorophenoxy]methyl]benzoate;4-[3-[5-chloro-2-[[4-(difluoromethoxy)phenyl]methoxy]phenyl]thiophen-2-yl]-3-methylbenzoate
CID 90915655
ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate
CID 142890256
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate
CID 59840792
ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate
CID 58730984
3-chloro-4-[(3-chlorophenyl)methoxy]benzoate
CID 8707027

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate?
The IUPAC name of sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate (CID 23677039) is sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate.
What is the SMILES notation for sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate?
The canonical SMILES for sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate is Cc1cccc(-c2cc(Cl)ccc2OCc2ccccc2)c1-c1cccc(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate?
The InChIKey is DODUUXHBBQECEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21ClO3.Na/c1-18-7-5-12-23(26(18)20-10-6-11-21(15-20)27(29)30)24-16-22(28)13-14-25(24)31-17-19-8-3-2-4-9-19;/h2-16H,17H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate?
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate has a molecular weight of 450.90 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate is sourced from PubChem (CID 23677039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).