(E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid

C27H18F2N2O2 — CID 16740007

IUPAC(E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C#N)c(F)c1)c1ccc(C#N)c(F)c1)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C27H18F2N2O2/c1-2-23(18-5-3-4-17(12-18)6-11-26(32)33)27(19-7-9-21(15-30)24(28)13-19)20-8-10-22(16-31)25(29)14-20/h3-14H,2H2,1H3,(H,32,33)/b11-6+
InChIKeyGKCFZLXALDPOIO-IZZDOVSWSA-N
MW440.45 g/mol
LogP6.18
Rot. Bonds6

About (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid (PubChem CID 16740007) has the molecular formula C27H18F2N2O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
PubChem CID16740007
Molecular FormulaC27H18F2N2O2
Molecular Weight440.45 g/mol
Exact Mass440.13
IUPAC Name(E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C#N)c(F)c1)c1ccc(C#N)c(F)c1)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C27H18F2N2O2/c1-2-23(18-5-3-4-17(12-18)6-11-26(32)33)27(19-7-9-21(15-30)24(28)13-19)20-8-10-22(16-31)25(29)14-20/h3-14H,2H2,1H3,(H,32,33)/b11-6+
InChIKeyGKCFZLXALDPOIO-IZZDOVSWSA-N
XLogP6.18
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid (CID 16740007) is (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C#N)c(F)c1)c1ccc(C#N)c(F)c1)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is GKCFZLXALDPOIO-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H18F2N2O2/c1-2-23(18-5-3-4-17(12-18)6-11-26(32)33)27(19-7-9-21(15-30)24(28)13-19)20-8-10-22(16-31)25(29)14-20/h3-14H,2H2,1H3,(H,32,33)/b11-6+.
What are the key properties of (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 440.45 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 16740007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).