2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate

C18H16ClNO3 — CID 6109438

IUPAC2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESCC(C)COC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C18H16ClNO3/c1-12(2)11-22-18(21)13(10-20)9-14-7-8-17(23-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3/b13-9-
InChIKeyAEWQSSDCCYBQPO-LCYFTJDESA-N
MW329.78 g/mol
LogP4.71
Rot. Bonds5

About 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate

2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate (PubChem CID 6109438) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
PubChem CID6109438
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESCC(C)COC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C18H16ClNO3/c1-12(2)11-22-18(21)13(10-20)9-14-7-8-17(23-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3/b13-9-
InChIKeyAEWQSSDCCYBQPO-LCYFTJDESA-N
XLogP4.71
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate (CID 6109438) is 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate is CC(C)COC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is AEWQSSDCCYBQPO-LCYFTJDESA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-12(2)11-22-18(21)13(10-20)9-14-7-8-17(23-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3/b13-9-.
What are the key properties of 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 6109438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).