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

C21H20BrNO3 — CID 19206844

IUPAC(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C21H20BrNO3/c1-4-9-25-19-8-6-5-7-16(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/b17-12+
InChIKeyQVEFGHNUSMGPDK-SFQUDFHCSA-N
MW414.30 g/mol
LogP5.37
Rot. Bonds6

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

(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 19206844) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID19206844
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C21H20BrNO3/c1-4-9-25-19-8-6-5-7-16(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/b17-12+
InChIKeyQVEFGHNUSMGPDK-SFQUDFHCSA-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) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 4062979
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123
(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206816
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206724
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate (CID 19206844) is (4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1/C=C(\C#N)C(=O)Oc1c(C)cc(Br)cc1C.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is QVEFGHNUSMGPDK-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-4-9-25-19-8-6-5-7-16(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/b17-12+.
What are the key properties of (4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-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) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19206844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).