(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide

C25H19ClFNO5 — CID 28678367

IUPAC(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C25H19ClFNO5/c1-31-24-13-16(3-7-19(24)23-10-5-18(14-29)33-23)28-25(30)11-6-17-4-9-22(32-17)15-2-8-21(27)20(26)12-15/h2-13,29H,14H2,1H3,(H,28,30)/b11-6+
InChIKeyOJNZORCTAOWBKZ-IZZDOVSWSA-N
MW467.88 g/mol
LogP6.15
Rot. Bonds7

About (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide (PubChem CID 28678367) has the molecular formula C25H19ClFNO5 and a molecular weight of 467.88 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide
PubChem CID28678367
Molecular FormulaC25H19ClFNO5
Molecular Weight467.88 g/mol
Exact Mass467.09
IUPAC Name(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C25H19ClFNO5/c1-31-24-13-16(3-7-19(24)23-10-5-18(14-29)33-23)28-25(30)11-6-17-4-9-22(32-17)15-2-8-21(27)20(26)12-15/h2-13,29H,14H2,1H3,(H,28,30)/b11-6+
InChIKeyOJNZORCTAOWBKZ-IZZDOVSWSA-N
XLogP6.15
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 56.15
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

(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 28686259
(E)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-phenylprop-2-enamide
CID 28677657
N-[4-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 4312319
5-(3-chloro-4-fluorophenyl)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]furan-2-carboxamide
CID 28670575
2-chloro-N-[4-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]-2-methoxyphenyl]benzamide
CID 4234240
N-[4-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]-2-methoxyphenyl]pentanamide
CID 4660294
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2,2-dimethylpropanamide
CID 28666099
(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677866
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3270147
3-chloro-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]benzamide
CID 28667496
2-fluoro-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]benzamide
CID 28667056
(E)-3-(4-chlorophenyl)-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]prop-2-enamide
CID 28677694

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide (CID 28678367) is (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide is COc1cc(NC(=O)/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)ccc1-c1ccc(CO)o1.
What is the InChIKey of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is OJNZORCTAOWBKZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H19ClFNO5/c1-31-24-13-16(3-7-19(24)23-10-5-18(14-29)33-23)28-25(30)11-6-17-4-9-22(32-17)15-2-8-21(27)20(26)12-15/h2-13,29H,14H2,1H3,(H,28,30)/b11-6+.
What are the key properties of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 467.88 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 28678367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).