(E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid

C23H19F2NO2 — CID 23157248

IUPAC(E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1F
InChIInChI=1S/C23H19F2NO2/c24-21-13-19(14-22(25)20(21)11-12-23(27)28)26(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,27,28)/b12-11+
InChIKeyQMQIHGPWRJRGPN-VAWYXSNFSA-N
MW379.41 g/mol
LogP5.27
Rot. Bonds7

About (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid

(E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid (PubChem CID 23157248) has the molecular formula C23H19F2NO2 and a molecular weight of 379.41 g/mol. Its IUPAC name is (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid
PubChem CID23157248
Molecular FormulaC23H19F2NO2
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1F
InChIInChI=1S/C23H19F2NO2/c24-21-13-19(14-22(25)20(21)11-12-23(27)28)26(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,27,28)/b12-11+
InChIKeyQMQIHGPWRJRGPN-VAWYXSNFSA-N
XLogP5.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid (CID 23157248) is (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1F.
What is the InChIKey of (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid?
The InChIKey is QMQIHGPWRJRGPN-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H19F2NO2/c24-21-13-19(14-22(25)20(21)11-12-23(27)28)26(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,27,28)/b12-11+.
What are the key properties of (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid?
(E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid has a molecular weight of 379.41 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dibenzylamino)-2,6-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 23157248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).