(4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate

C20H20BrNO4 — CID 8536200

IUPAC(4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESCCOc1cc(Br)c(CC(=O)OCc2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C20H20BrNO4/c1-3-24-18-9-16(17(21)11-19(18)25-4-2)10-20(23)26-13-15-7-5-14(12-22)6-8-15/h5-9,11H,3-4,10,13H2,1-2H3
InChIKeyKLEVHXITYJZCRX-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.40
Rot. Bonds8

About (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate

(4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate (PubChem CID 8536200) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
PubChem CID8536200
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name(4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESCCOc1cc(Br)c(CC(=O)OCc2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C20H20BrNO4/c1-3-24-18-9-16(17(21)11-19(18)25-4-2)10-20(23)26-13-15-7-5-14(12-22)6-8-15/h5-9,11H,3-4,10,13H2,1-2H3
InChIKeyKLEVHXITYJZCRX-UHFFFAOYSA-N
XLogP4.40
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 55476277
2-(2-bromo-4,5-diethoxyphenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 46598081
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9140937
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363374

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate (CID 8536200) is (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate is CCOc1cc(Br)c(CC(=O)OCc2ccc(C#N)cc2)cc1OCC.
What is the InChIKey of (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The InChIKey is KLEVHXITYJZCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-3-24-18-9-16(17(21)11-19(18)25-4-2)10-20(23)26-13-15-7-5-14(12-22)6-8-15/h5-9,11H,3-4,10,13H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate?
(4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate has a molecular weight of 418.29 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate is sourced from PubChem (CID 8536200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).