6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide

C28H32FN3O5 — CID 87451076

IUPAC6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide
SMILESO=C(C=Cc1ccc(/C=C(/C(=O)N2CCOCC2)c2ccccc2F)cc1)NCCCCCC(=O)NO
InChIInChI=1S/C28H32FN3O5/c29-25-7-4-3-6-23(25)24(28(35)32-16-18-37-19-17-32)20-22-11-9-21(10-12-22)13-14-26(33)30-15-5-1-2-8-27(34)31-36/h3-4,6-7,9-14,20,36H,1-2,5,8,15-19H2,(H,30,33)(H,31,34)/b14-13?,24-20+
InChIKeyAEFMFIUYFOUCAI-AQFPFVGQSA-N
MW509.58 g/mol
LogP3.42
Rot. Bonds11

About 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide

6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide (PubChem CID 87451076) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide
PubChem CID87451076
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Name6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide
SMILESO=C(C=Cc1ccc(/C=C(/C(=O)N2CCOCC2)c2ccccc2F)cc1)NCCCCCC(=O)NO
InChIInChI=1S/C28H32FN3O5/c29-25-7-4-3-6-23(25)24(28(35)32-16-18-37-19-17-32)20-22-11-9-21(10-12-22)13-14-26(33)30-15-5-1-2-8-27(34)31-36/h3-4,6-7,9-14,20,36H,1-2,5,8,15-19H2,(H,30,33)(H,31,34)/b14-13?,24-20+
InChIKeyAEFMFIUYFOUCAI-AQFPFVGQSA-N
XLogP3.42
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide?
The IUPAC name of 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide (CID 87451076) is 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide is O=C(C=Cc1ccc(/C=C(/C(=O)N2CCOCC2)c2ccccc2F)cc1)NCCCCCC(=O)NO.
What is the InChIKey of 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide?
The InChIKey is AEFMFIUYFOUCAI-AQFPFVGQSA-N. The full InChI is InChI=1S/C28H32FN3O5/c29-25-7-4-3-6-23(25)24(28(35)32-16-18-37-19-17-32)20-22-11-9-21(10-12-22)13-14-26(33)30-15-5-1-2-8-27(34)31-36/h3-4,6-7,9-14,20,36H,1-2,5,8,15-19H2,(H,30,33)(H,31,34)/b14-13?,24-20+.
What are the key properties of 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide?
6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide has a molecular weight of 509.58 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 87451076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).