[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate

C24H26BrNO4 — CID 19228704

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C24H26BrNO4/c1-24(2,3)18-10-12-20(19(25)16-18)29-14-6-8-23(27)30-21-11-9-17(7-5-13-26)15-22(21)28-4/h5,7,9-12,15-16H,6,8,14H2,1-4H3/b7-5-
InChIKeyXORQZSGTHYNWAQ-ALCCZGGFSA-N
MW472.38 g/mol
LogP6.06
Rot. Bonds8

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate (PubChem CID 19228704) has the molecular formula C24H26BrNO4 and a molecular weight of 472.38 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate
PubChem CID19228704
Molecular FormulaC24H26BrNO4
Molecular Weight472.38 g/mol
Exact Mass471.10
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C24H26BrNO4/c1-24(2,3)18-10-12-20(19(25)16-18)29-14-6-8-23(27)30-21-11-9-17(7-5-13-26)15-22(21)28-4/h5,7,9-12,15-16H,6,8,14H2,1-4H3/b7-5-
InChIKeyXORQZSGTHYNWAQ-ALCCZGGFSA-N
XLogP6.06
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
CID 19228110
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
CID 19228180
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19227656
ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19206404
4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
CID 108922519
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate
CID 19219679
methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757356
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate (CID 19228704) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate is COc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate?
The InChIKey is XORQZSGTHYNWAQ-ALCCZGGFSA-N. The full InChI is InChI=1S/C24H26BrNO4/c1-24(2,3)18-10-12-20(19(25)16-18)29-14-6-8-23(27)30-21-11-9-17(7-5-13-26)15-22(21)28-4/h5,7,9-12,15-16H,6,8,14H2,1-4H3/b7-5-.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate has a molecular weight of 472.38 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate is sourced from PubChem (CID 19228704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).