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

C18H16ClNO3 — CID 15991140

IUPACbutan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESCCC(C)OC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C18H16ClNO3/c1-3-12(2)22-18(21)13(11-20)10-14-8-9-17(23-14)15-6-4-5-7-16(15)19/h4-10,12H,3H2,1-2H3/b13-10-
InChIKeyBKUQJLLYJOCQIM-RAXLEYEMSA-N
MW329.78 g/mol
LogP4.85
Rot. Bonds5

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

butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate (PubChem CID 15991140) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
PubChem CID15991140
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Namebutan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESCCC(C)OC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C18H16ClNO3/c1-3-12(2)22-18(21)13(11-20)10-14-8-9-17(23-14)15-6-4-5-7-16(15)19/h4-10,12H,3H2,1-2H3/b13-10-
InChIKeyBKUQJLLYJOCQIM-RAXLEYEMSA-N
XLogP4.85
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 ≤ 54.85
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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Related Compounds

[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7024641
2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 3730730
[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9340951
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 71952740
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779486
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N,N-diethylprop-2-enamide
CID 1120860
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-ethylphenyl)prop-2-enamide
CID 6305159
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6535761
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-prop-2-enylprop-2-enamide
CID 2713727
ethyl 2-[[3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744457

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate (CID 15991140) is butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate is CCC(C)OC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is BKUQJLLYJOCQIM-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-3-12(2)22-18(21)13(11-20)10-14-8-9-17(23-14)15-6-4-5-7-16(15)19/h4-10,12H,3H2,1-2H3/b13-10-.
What are the key properties of butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 15991140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).