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

C27H20ClO3- — CID 91900458

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)c(-c2cccc(C(=O)[O-])c2)c1
InChIInChI=1S/C27H21ClO3/c1-18-10-12-23(24(14-18)20-8-5-9-21(15-20)27(29)30)25-16-22(28)11-13-26(25)31-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,29,30)/p-1
InChIKeyXLNVLSJQTGVWNE-UHFFFAOYSA-M
MW427.91 g/mol
LogP5.92
Rot. Bonds6

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

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate (PubChem CID 91900458) has the molecular formula C27H20ClO3- and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
PubChem CID91900458
Molecular FormulaC27H20ClO3-
Molecular Weight427.91 g/mol
Exact Mass427.11
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)c(-c2cccc(C(=O)[O-])c2)c1
InChIInChI=1S/C27H21ClO3/c1-18-10-12-23(24(14-18)20-8-5-9-21(15-20)27(29)30)25-16-22(28)11-13-26(25)31-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,29,30)/p-1
InChIKeyXLNVLSJQTGVWNE-UHFFFAOYSA-M
XLogP5.92
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
CID 18718074
N-[3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]phenyl]methanesulfonamide
CID 11754161
3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid
CID 11154379
2-(2-bromophenyl)-4-chloro-1-phenylmethoxybenzene
CID 69309413
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
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
2-[(3-chlorophenyl)methoxy]-5-methylbenzaldehyde
CID 55206091

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate (CID 91900458) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate is Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)c(-c2cccc(C(=O)[O-])c2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate?
The InChIKey is XLNVLSJQTGVWNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21ClO3/c1-18-10-12-23(24(14-18)20-8-5-9-21(15-20)27(29)30)25-16-22(28)11-13-26(25)31-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,29,30)/p-1.
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate?
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate has a molecular weight of 427.91 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate is sourced from PubChem (CID 91900458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).