2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate

C18H23NO4 — CID 58586472

IUPAC2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate
SMILESC=C(C#N)COC(=O)CCOCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H23NO4/c1-4-15(3)16-5-7-17(8-6-16)23-13-21-10-9-18(20)22-12-14(2)11-19/h5-8,15H,2,4,9-10,12-13H2,1,3H3
InChIKeyBPHVESQLPONZTK-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.57
Rot. Bonds10

About 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate

2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate (PubChem CID 58586472) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate.

Molecular Properties

Compound Name2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate
PubChem CID58586472
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate
SMILESC=C(C#N)COC(=O)CCOCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H23NO4/c1-4-15(3)16-5-7-17(8-6-16)23-13-21-10-9-18(20)22-12-14(2)11-19/h5-8,15H,2,4,9-10,12-13H2,1,3H3
InChIKeyBPHVESQLPONZTK-UHFFFAOYSA-N
XLogP3.57
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.57
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene
CID 58559906
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate
CID 22894436
2-amino-3-(4-butan-2-ylphenoxy)propanamide
CID 107663516
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
3-(4-butan-2-ylphenoxy)-N-propan-2-ylpropanamide
CID 107669047
2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
CID 107667835
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate?
The IUPAC name of 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate (CID 58586472) is 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate.
What is the SMILES notation for 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate?
The canonical SMILES for 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate is C=C(C#N)COC(=O)CCOCOc1ccc(C(C)CC)cc1.
What is the InChIKey of 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate?
The InChIKey is BPHVESQLPONZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-15(3)16-5-7-17(8-6-16)23-13-21-10-9-18(20)22-12-14(2)11-19/h5-8,15H,2,4,9-10,12-13H2,1,3H3.
What are the key properties of 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate?
2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate has a molecular weight of 317.39 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate is sourced from PubChem (CID 58586472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).