(E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid

C20H17F2NO4 — CID 90374756

IUPAC(E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1c(F)cccc1F)C(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C20H17F2NO4/c1-20(2,23-19(27)17-14(21)4-3-5-15(17)22)18(26)13-9-6-12(7-10-13)8-11-16(24)25/h3-11H,1-2H3,(H,23,27)(H,24,25)/b11-8+
InChIKeySLQVRKJUGBYAHI-DHZHZOJOSA-N
MW373.36 g/mol
LogP3.45
Rot. Bonds6

About (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid (PubChem CID 90374756) has the molecular formula C20H17F2NO4 and a molecular weight of 373.36 g/mol. Its IUPAC name is (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid
PubChem CID90374756
Molecular FormulaC20H17F2NO4
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC Name(E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1c(F)cccc1F)C(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C20H17F2NO4/c1-20(2,23-19(27)17-14(21)4-3-5-15(17)22)18(26)13-9-6-12(7-10-13)8-11-16(24)25/h3-11H,1-2H3,(H,23,27)(H,24,25)/b11-8+
InChIKeySLQVRKJUGBYAHI-DHZHZOJOSA-N
XLogP3.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
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 (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid (CID 90374756) is (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid is CC(C)(NC(=O)c1c(F)cccc1F)C(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid?
The InChIKey is SLQVRKJUGBYAHI-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H17F2NO4/c1-20(2,23-19(27)17-14(21)4-3-5-15(17)22)18(26)13-9-6-12(7-10-13)8-11-16(24)25/h3-11H,1-2H3,(H,23,27)(H,24,25)/b11-8+.
What are the key properties of (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid has a molecular weight of 373.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90374756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).