(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate

C17H12FNO2 — CID 59264016

IUPAC(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C17H12FNO2/c1-12-2-4-13(5-3-12)6-9-17(20)21-15-8-7-14(11-19)16(18)10-15/h2-10H,1H3
InChIKeyYXENNQKWHLHLTR-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.62
Rot. Bonds3

About (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate

(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate (PubChem CID 59264016) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate
PubChem CID59264016
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C17H12FNO2/c1-12-2-4-13(5-3-12)6-9-17(20)21-15-8-7-14(11-19)16(18)10-15/h2-10H,1H3
InChIKeyYXENNQKWHLHLTR-UHFFFAOYSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(4-methylphenyl)phenyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 153297127
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(4-methylphenyl) (E)-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 142377095
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 87281040
(4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate
CID 59264015
(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19124082
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate (CID 59264016) is (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)Oc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is YXENNQKWHLHLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-12-2-4-13(5-3-12)6-9-17(20)21-15-8-7-14(11-19)16(18)10-15/h2-10H,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate?
(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 281.29 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 59264016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).