2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid

C25H22F4N2O4 — CID 59031642

IUPAC2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid
SMILESC/C(=C\c1c(F)c(F)c(-c2ccc(NCc3ccc(C)o3)cc2)c(F)c1F)C(=O)NC(C)C(=O)O
InChIInChI=1S/C25H22F4N2O4/c1-12(24(32)31-14(3)25(33)34)10-18-20(26)22(28)19(23(29)21(18)27)15-5-7-16(8-6-15)30-11-17-9-4-13(2)35-17/h4-10,14,30H,11H2,1-3H3,(H,31,32)(H,33,34)/b12-10+
InChIKeyONKPSZVMFIUUAP-ZRDIBKRKSA-N
MW490.45 g/mol
LogP5.42
Rot. Bonds8

About 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid

2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid (PubChem CID 59031642) has the molecular formula C25H22F4N2O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid
PubChem CID59031642
Molecular FormulaC25H22F4N2O4
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Name2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid
SMILESC/C(=C\c1c(F)c(F)c(-c2ccc(NCc3ccc(C)o3)cc2)c(F)c1F)C(=O)NC(C)C(=O)O
InChIInChI=1S/C25H22F4N2O4/c1-12(24(32)31-14(3)25(33)34)10-18-20(26)22(28)19(23(29)21(18)27)15-5-7-16(8-6-15)30-11-17-9-4-13(2)35-17/h4-10,14,30H,11H2,1-3H3,(H,31,32)(H,33,34)/b12-10+
InChIKeyONKPSZVMFIUUAP-ZRDIBKRKSA-N
XLogP5.42
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid (CID 59031642) is 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid is C/C(=C\c1c(F)c(F)c(-c2ccc(NCc3ccc(C)o3)cc2)c(F)c1F)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is ONKPSZVMFIUUAP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H22F4N2O4/c1-12(24(32)31-14(3)25(33)34)10-18-20(26)22(28)19(23(29)21(18)27)15-5-7-16(8-6-15)30-11-17-9-4-13(2)35-17/h4-10,14,30H,11H2,1-3H3,(H,31,32)(H,33,34)/b12-10+.
What are the key properties of 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid?
2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 490.45 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-methyl-3-[2,3,5,6-tetrafluoro-4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]phenyl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 59031642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).