4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide

C30H28FN3O5 — CID 25271482

IUPAC4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)N2CCOCC2)c2ccc(F)cc2)cc1)NCc1ccc(C(=O)NO)cc1
InChIInChI=1S/C30H28FN3O5/c31-26-12-10-24(11-13-26)27(30(37)34-15-17-39-18-16-34)19-22-3-1-21(2-4-22)7-14-28(35)32-20-23-5-8-25(9-6-23)29(36)33-38/h1-14,19,38H,15-18,20H2,(H,32,35)(H,33,36)/b14-7+,27-19+
InChIKeyYBTPYDNYMZBJRX-QARLKVNISA-N
MW529.57 g/mol
LogP3.67
Rot. Bonds8

About 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide

4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide (PubChem CID 25271482) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide
PubChem CID25271482
Molecular FormulaC30H28FN3O5
Molecular Weight529.57 g/mol
Exact Mass529.20
IUPAC Name4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)N2CCOCC2)c2ccc(F)cc2)cc1)NCc1ccc(C(=O)NO)cc1
InChIInChI=1S/C30H28FN3O5/c31-26-12-10-24(11-13-26)27(30(37)34-15-17-39-18-16-34)19-22-3-1-21(2-4-22)7-14-28(35)32-20-23-5-8-25(9-6-23)29(36)33-38/h1-14,19,38H,15-18,20H2,(H,32,35)(H,33,36)/b14-7+,27-19+
InChIKeyYBTPYDNYMZBJRX-QARLKVNISA-N
XLogP3.67
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
4-[[[(E)-3-(4-fluorophenyl)-2-phenylprop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25265745
1-[4-[[[2-[(E)-2-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]ethenyl]oxiran-2-yl]amino]methyl]phenyl]-4-hydroxybutan-1-one
CID 143796431
(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
CID 59475037
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
CID 68767568
6-[3-[4-[(E)-2-(2-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]-N-hydroxyhexanamide
CID 87451076
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
(E)-3-(3-methoxyphenyl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 32861859
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959823
4-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 46577163
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44594108

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide (CID 25271482) is 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide is O=C(/C=C/c1ccc(/C=C(/C(=O)N2CCOCC2)c2ccc(F)cc2)cc1)NCc1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide?
The InChIKey is YBTPYDNYMZBJRX-QARLKVNISA-N. The full InChI is InChI=1S/C30H28FN3O5/c31-26-12-10-24(11-13-26)27(30(37)34-15-17-39-18-16-34)19-22-3-1-21(2-4-22)7-14-28(35)32-20-23-5-8-25(9-6-23)29(36)33-38/h1-14,19,38H,15-18,20H2,(H,32,35)(H,33,36)/b14-7+,27-19+.
What are the key properties of 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide?
4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide has a molecular weight of 529.57 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-[4-[(E)-2-(4-fluorophenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]amino]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 25271482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).