(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate

C21H17ClO3 — CID 7235683

IUPAC(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17ClO3/c1-24-20-12-11-18(22)13-19(20)21(23)25-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyLMZVVXZNYQRTOO-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.37
Rot. Bonds5

About (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate

(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate (PubChem CID 7235683) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
PubChem CID7235683
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17ClO3/c1-24-20-12-11-18(22)13-19(20)21(23)25-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyLMZVVXZNYQRTOO-UHFFFAOYSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
(4-phenylphenyl)methyl 2-fluoro-4-methoxybenzoate
CID 7490992
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
benzyl 5-chloro-3-fluoro-2-methoxybenzoate
CID 170068005
[3-(3-chlorophenyl)-4-methoxyphenyl]methyl hydrogen carbonate
CID 141248604
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
(3-fluoro-4-methoxyphenyl)methyl 2-amino-4-chlorobenzoate
CID 60643048
(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 30501026
(4-bromophenyl)methyl 2,5-dimethoxybenzoate
CID 43024000
(4-chlorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 23732208

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate?
The IUPAC name of (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate (CID 7235683) is (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate.
What is the SMILES notation for (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate?
The canonical SMILES for (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate?
The InChIKey is LMZVVXZNYQRTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3/c1-24-20-12-11-18(22)13-19(20)21(23)25-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13H,14H2,1H3.
What are the key properties of (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate?
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate has a molecular weight of 352.82 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7235683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).