(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate

C21H20BrNO3 — CID 4062979

IUPAC(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(C=C(C#N)C(=O)Oc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C21H20BrNO3/c1-4-9-25-19-7-5-16(6-8-19)12-17(13-23)21(24)26-20-14(2)10-18(22)11-15(20)3/h5-8,10-12H,4,9H2,1-3H3
InChIKeyZWGQQDHLIXFZGR-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.37
Rot. Bonds6

About (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate

(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 4062979) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID4062979
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(C=C(C#N)C(=O)Oc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C21H20BrNO3/c1-4-9-25-19-7-5-16(6-8-19)12-17(13-23)21(24)26-20-14(2)10-18(22)11-15(20)3/h5-8,10-12H,4,9H2,1-3H3
InChIKeyZWGQQDHLIXFZGR-UHFFFAOYSA-N
XLogP5.37
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206844
(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19177223
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
CID 53267474
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 4062977
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19196269
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate (CID 4062979) is (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(C=C(C#N)C(=O)Oc2c(C)cc(Br)cc2C)cc1.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is ZWGQQDHLIXFZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-4-9-25-19-7-5-16(6-8-19)12-17(13-23)21(24)26-20-14(2)10-18(22)11-15(20)3/h5-8,10-12H,4,9H2,1-3H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 414.30 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4062979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).