ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate

C25H24FNO2 — CID 58788916

IUPACethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(F)c(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H24FNO2/c1-2-29-25(28)16-14-20-13-15-23(26)24(17-20)27(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22/h3-17H,2,18-19H2,1H3/b16-14+
InChIKeyAHXRVXWTLQJFKS-JQIJEIRASA-N
MW389.47 g/mol
LogP5.61
Rot. Bonds8

About ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate

ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate (PubChem CID 58788916) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate
PubChem CID58788916
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Nameethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(F)c(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H24FNO2/c1-2-29-25(28)16-14-20-13-15-23(26)24(17-20)27(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22/h3-17H,2,18-19H2,1H3/b16-14+
InChIKeyAHXRVXWTLQJFKS-JQIJEIRASA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate (CID 58788916) is ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(F)c(N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate?
The InChIKey is AHXRVXWTLQJFKS-JQIJEIRASA-N. The full InChI is InChI=1S/C25H24FNO2/c1-2-29-25(28)16-14-20-13-15-23(26)24(17-20)27(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22/h3-17H,2,18-19H2,1H3/b16-14+.
What are the key properties of ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate?
ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate has a molecular weight of 389.47 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 58788916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).