(E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

C27H26FNO6 — CID 135360009

IUPAC(E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(NC(=O)/C=C/c2ccc(F)cc2)c1O
InChIInChI=1S/C27H26FNO6/c1-32-21-13-10-19(9-5-18-15-22(33-2)27(35-4)23(16-18)34-3)25(26(21)31)29-24(30)14-8-17-6-11-20(28)12-7-17/h5-16,31H,1-4H3,(H,29,30)/b9-5+,14-8+
InChIKeyDOQXSDGQBUDDHI-NIMNNSQFSA-N
MW479.50 g/mol
LogP5.39
Rot. Bonds9

About (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 135360009) has the molecular formula C27H26FNO6 and a molecular weight of 479.50 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
PubChem CID135360009
Molecular FormulaC27H26FNO6
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name(E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(NC(=O)/C=C/c2ccc(F)cc2)c1O
InChIInChI=1S/C27H26FNO6/c1-32-21-13-10-19(9-5-18-15-22(33-2)27(35-4)23(16-18)34-3)25(26(21)31)29-24(30)14-8-17-6-11-20(28)12-7-17/h5-16,31H,1-4H3,(H,29,30)/b9-5+,14-8+
InChIKeyDOQXSDGQBUDDHI-NIMNNSQFSA-N
XLogP5.39
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 135359983
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 162666594
(E)-3-(3-aminophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359434
(E)-3-(3,4-dihydroxyphenyl)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359873
(E)-3-(3,4-dihydroxyphenyl)-N-[3-hydroxy-2-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359872
(E)-N-[2-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-phenylprop-2-enamide
CID 135359871
(E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359949
(E)-N-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(1-methylindol-3-yl)prop-2-enamide
CID 135359996
(E)-3-(3-hydroxyphenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359576
ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 145072270
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-[2-hydroxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 135360314

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 135360009) is (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(NC(=O)/C=C/c2ccc(F)cc2)c1O.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The InChIKey is DOQXSDGQBUDDHI-NIMNNSQFSA-N. The full InChI is InChI=1S/C27H26FNO6/c1-32-21-13-10-19(9-5-18-15-22(33-2)27(35-4)23(16-18)34-3)25(26(21)31)29-24(30)14-8-17-6-11-20(28)12-7-17/h5-16,31H,1-4H3,(H,29,30)/b9-5+,14-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 479.50 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135360009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).