(E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid

C24H19F2NO3 — CID 170766318

IUPAC(E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(F)cc3F)c2)cc1
InChIInChI=1S/C24H19F2NO3/c1-15-2-4-16(5-3-15)14-27-24(30)19-11-17(6-9-23(28)29)10-18(12-19)21-8-7-20(25)13-22(21)26/h2-13H,14H2,1H3,(H,27,30)(H,28,29)/b9-6+
InChIKeyUDLGKRMMTCVPSV-RMKNXTFCSA-N
MW407.42 g/mol
LogP4.97
Rot. Bonds6

About (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 170766318) has the molecular formula C24H19F2NO3 and a molecular weight of 407.42 g/mol. Its IUPAC name is (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID170766318
Molecular FormulaC24H19F2NO3
Molecular Weight407.42 g/mol
Exact Mass407.13
IUPAC Name(E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(F)cc3F)c2)cc1
InChIInChI=1S/C24H19F2NO3/c1-15-2-4-16(5-3-15)14-27-24(30)19-11-17(6-9-23(28)29)10-18(12-19)21-8-7-20(25)13-22(21)26/h2-13H,14H2,1H3,(H,27,30)(H,28,29)/b9-6+
InChIKeyUDLGKRMMTCVPSV-RMKNXTFCSA-N
XLogP4.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 170766318) is (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid is Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(F)cc3F)c2)cc1.
What is the InChIKey of (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is UDLGKRMMTCVPSV-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H19F2NO3/c1-15-2-4-16(5-3-15)14-27-24(30)19-11-17(6-9-23(28)29)10-18(12-19)21-8-7-20(25)13-22(21)26/h2-13H,14H2,1H3,(H,27,30)(H,28,29)/b9-6+.
What are the key properties of (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 407.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170766318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).