(5-bromo-4-cyano-2-methoxyphenyl) benzoate

C15H10BrNO3 — CID 19617552

IUPAC(5-bromo-4-cyano-2-methoxyphenyl) benzoate
SMILESCOc1cc(C#N)c(Br)cc1OC(=O)c1ccccc1
InChIInChI=1S/C15H10BrNO3/c1-19-13-7-11(9-17)12(16)8-14(13)20-15(18)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyPMKIRUUAABLSFU-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.55
Rot. Bonds3

About (5-bromo-4-cyano-2-methoxyphenyl) benzoate

(5-bromo-4-cyano-2-methoxyphenyl) benzoate (PubChem CID 19617552) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is (5-bromo-4-cyano-2-methoxyphenyl) benzoate.

Molecular Properties

Compound Name(5-bromo-4-cyano-2-methoxyphenyl) benzoate
PubChem CID19617552
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name(5-bromo-4-cyano-2-methoxyphenyl) benzoate
SMILESCOc1cc(C#N)c(Br)cc1OC(=O)c1ccccc1
InChIInChI=1S/C15H10BrNO3/c1-19-13-7-11(9-17)12(16)8-14(13)20-15(18)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyPMKIRUUAABLSFU-UHFFFAOYSA-N
XLogP3.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 168599407
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(6-hydroxy-3-methoxynaphthalen-2-yl) benzoate
CID 174692720
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-cyano-2-methoxyphenyl) benzoate?
The IUPAC name of (5-bromo-4-cyano-2-methoxyphenyl) benzoate (CID 19617552) is (5-bromo-4-cyano-2-methoxyphenyl) benzoate.
What is the SMILES notation for (5-bromo-4-cyano-2-methoxyphenyl) benzoate?
The canonical SMILES for (5-bromo-4-cyano-2-methoxyphenyl) benzoate is COc1cc(C#N)c(Br)cc1OC(=O)c1ccccc1.
What is the InChIKey of (5-bromo-4-cyano-2-methoxyphenyl) benzoate?
The InChIKey is PMKIRUUAABLSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c1-19-13-7-11(9-17)12(16)8-14(13)20-15(18)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of (5-bromo-4-cyano-2-methoxyphenyl) benzoate?
(5-bromo-4-cyano-2-methoxyphenyl) benzoate has a molecular weight of 332.15 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-cyano-2-methoxyphenyl) benzoate is sourced from PubChem (CID 19617552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).