methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid

C41H35BrO6 — CID 160711335

IUPACmethyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
SMILESCOC(=O)c1ccccc1CBr.O=C(O)c1ccccc1COc1ccc(-c2ccccc2)cc1.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H16O3.C12H10O.C9H9BrO2/c21-20(22)19-9-5-4-8-17(19)14-23-18-12-10-16(11-13-18)15-6-2-1-3-7-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-9(11)8-5-3-2-4-7(8)6-10/h1-13H,14H2,(H,21,22);1-9,13H;2-5H,6H2,1H3
InChIKeyRRWZHSYERIBDBU-UHFFFAOYSA-N
MW703.63 g/mol
LogP10.06
Rot. Bonds8

About methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid

methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid (PubChem CID 160711335) has the molecular formula C41H35BrO6 and a molecular weight of 703.63 g/mol. Its IUPAC name is methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
PubChem CID160711335
Molecular FormulaC41H35BrO6
Molecular Weight703.63 g/mol
Exact Mass702.16
IUPAC Namemethyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
SMILESCOC(=O)c1ccccc1CBr.O=C(O)c1ccccc1COc1ccc(-c2ccccc2)cc1.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H16O3.C12H10O.C9H9BrO2/c21-20(22)19-9-5-4-8-17(19)14-23-18-12-10-16(11-13-18)15-6-2-1-3-7-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-9(11)8-5-3-2-4-7(8)6-10/h1-13H,14H2,(H,21,22);1-9,13H;2-5H,6H2,1H3
InChIKeyRRWZHSYERIBDBU-UHFFFAOYSA-N
XLogP10.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.63
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid with MolForge

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Related Compounds

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
CID 91863774
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate
CID 171545786
methyl 2-[[2-(4-phenylphenoxy)acetyl]amino]benzoate
CID 1183013
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
dimethyl 4-(phenoxymethyl)-5-phenylbenzene-1,2-dicarboxylate
CID 101373230

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid?
The IUPAC name of methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid (CID 160711335) is methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid.
What is the SMILES notation for methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid?
The canonical SMILES for methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid is COC(=O)c1ccccc1CBr.O=C(O)c1ccccc1COc1ccc(-c2ccccc2)cc1.Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid?
The InChIKey is RRWZHSYERIBDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3.C12H10O.C9H9BrO2/c21-20(22)19-9-5-4-8-17(19)14-23-18-12-10-16(11-13-18)15-6-2-1-3-7-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-9(11)8-5-3-2-4-7(8)6-10/h1-13H,14H2,(H,21,22);1-9,13H;2-5H,6H2,1H3.
What are the key properties of methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid?
methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid has a molecular weight of 703.63 g/mol, XLogP of 10.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 160711335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).