ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate

C24H19F2NO3 — CID 14877937

IUPACethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H19F2NO3/c1-2-30-24(29)22(27-23(28)18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(26)15-11-17/h3-15H,2H2,1H3,(H,27,28)
InChIKeyIAGUPNMNOSUESV-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.72
Rot. Bonds6

About ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate

ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate (PubChem CID 14877937) has the molecular formula C24H19F2NO3 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate
PubChem CID14877937
Molecular FormulaC24H19F2NO3
Molecular Weight407.42 g/mol
Exact Mass407.13
IUPAC Nameethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H19F2NO3/c1-2-30-24(29)22(27-23(28)18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(26)15-11-17/h3-15H,2H2,1H3,(H,27,28)
InChIKeyIAGUPNMNOSUESV-UHFFFAOYSA-N
XLogP4.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 5338179
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CID 5369686
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CID 5719594
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CID 2282522
CID 2282522
CID 2737848
CID 2737848
CID 9550229
CID 9550229
CID 44451905
CID 44451905
CID 139035059
CID 139035059
CID 657545
CID 657545
CID 641183
CID 641183
CID 739172
CID 739172
CID 759162
CID 759162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate (CID 14877937) is ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate is CCOC(=O)C(NC(=O)c1ccccc1)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate?
The InChIKey is IAGUPNMNOSUESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO3/c1-2-30-24(29)22(27-23(28)18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(26)15-11-17/h3-15H,2H2,1H3,(H,27,28).
What are the key properties of ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate?
ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate has a molecular weight of 407.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3-bis(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 14877937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).