[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C19H18FNO5 — CID 2387718

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1O
InChIInChI=1S/C19H18FNO5/c1-25-17-10-13(4-8-16(17)22)5-9-19(24)26-12-18(23)21-11-14-2-6-15(20)7-3-14/h2-10,22H,11-12H2,1H3,(H,21,23)/b9-5+
InChIKeyONVDPFLLLVAVNZ-WEVVVXLNSA-N
MW359.35 g/mol
LogP2.41
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2387718) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2387718
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1O
InChIInChI=1S/C19H18FNO5/c1-25-17-10-13(4-8-16(17)22)5-9-19(24)26-12-18(23)21-11-14-2-6-15(20)7-3-14/h2-10,22H,11-12H2,1H3,(H,21,23)/b9-5+
InChIKeyONVDPFLLLVAVNZ-WEVVVXLNSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Feruloyltyramine
CID 5280537
Bis-ferulamidobutane
CID 5321825
N-Trans-Feruloyloctopamine
CID 24096391
Feruloyldopamine
CID 16119330
N-cis-Feruloyl tyramine
CID 6440659
Cuscuta propenamide 1
CID 10403282
N-Trans-Feruloylmethoxytyramine
CID 5352115
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 15086380
N-trans-Feruloyl 4-O-methyldopamine
CID 14412557
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102068208
(2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
CID 10090630
2-[(2-chlorobenzyl)amino]-2-oxoethyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2343057

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2387718) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1O.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ONVDPFLLLVAVNZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-25-17-10-13(4-8-16(17)22)5-9-19(24)26-12-18(23)21-11-14-2-6-15(20)7-3-14/h2-10,22H,11-12H2,1H3,(H,21,23)/b9-5+.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 359.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2387718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).