(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate

C16H12BrNO3 — CID 8875657

IUPAC(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C16H12BrNO3/c1-20-15-7-6-13(8-14(15)17)16(19)21-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
InChIKeyHWWXQQGPFPCJKJ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.69
Rot. Bonds4

About (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate

(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate (PubChem CID 8875657) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
PubChem CID8875657
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C16H12BrNO3/c1-20-15-7-6-13(8-14(15)17)16(19)21-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
InChIKeyHWWXQQGPFPCJKJ-UHFFFAOYSA-N
XLogP3.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate (CID 8875657) is (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1Br.
What is the InChIKey of (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate?
The InChIKey is HWWXQQGPFPCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-20-15-7-6-13(8-14(15)17)16(19)21-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate?
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate has a molecular weight of 346.18 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 8875657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).