propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate

C19H18N2O3 — CID 75693032

IUPACpropan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
SMILESCC(C)OC(=O)C(C#N)=Cc1ccccc1OCc1cccnc1
InChIInChI=1S/C19H18N2O3/c1-14(2)24-19(22)17(11-20)10-16-7-3-4-8-18(16)23-13-15-6-5-9-21-12-15/h3-10,12,14H,13H2,1-2H3
InChIKeyLKAIGRNWYUDUAI-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.52
Rot. Bonds6

About propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate

propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 75693032) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
PubChem CID75693032
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namepropan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
SMILESCC(C)OC(=O)C(C#N)=Cc1ccccc1OCc1cccnc1
InChIInChI=1S/C19H18N2O3/c1-14(2)24-19(22)17(11-20)10-16-7-3-4-8-18(16)23-13-15-6-5-9-21-12-15/h3-10,12,14H,13H2,1-2H3
InChIKeyLKAIGRNWYUDUAI-UHFFFAOYSA-N
XLogP3.52
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
2-(pyridin-3-ylmethoxy)benzaldehyde
CID 6485567
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
2-cyano-3-(2-phenylmethoxyphenyl)-N-pyridin-2-ylprop-2-enamide
CID 4878324
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
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-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate (CID 75693032) is propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate is CC(C)OC(=O)C(C#N)=Cc1ccccc1OCc1cccnc1.
What is the InChIKey of propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is LKAIGRNWYUDUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(2)24-19(22)17(11-20)10-16-7-3-4-8-18(16)23-13-15-6-5-9-21-12-15/h3-10,12,14H,13H2,1-2H3.
What are the key properties of propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 75693032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).