(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide

C32H26F2N2O4 — CID 6108914

About (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide (PubChem CID 6108914) has the molecular formula C32H26F2N2O4 and a molecular weight of 540.57 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
• PubChem CID: 6108914
• Molecular Formula: C32H26F2N2O4
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.19
• IUPAC Name: (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
• SMILES: COc1cc(-c2ccc(NC(=O)/C=C/c3ccc(F)cc3)c(OC)c2)ccc1NC(=O)/C=C/c1ccc(F)cc1
• InChI: InChI=1S/C32H26F2N2O4/c1-39-29-19-23(9-15-27(29)35-31(37)17-7-21-3-11-25(33)12-4-21)24-10-16-28(30(20-24)40-2)36-32(38)18-8-22-5-13-26(34)14-6-22/h3-20H,1-2H3,(H,35,37)(H,36,38)/b17-7+,18-8+
• InChIKey: ZFHNBNQXMCHKLF-ZEELXFFVSA-N
• XLogP: 6.95
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide (CID 6108914) is (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide is COc1cc(-c2ccc(NC(=O)/C=C/c3ccc(F)cc3)c(OC)c2)ccc1NC(=O)/C=C/c1ccc(F)cc1.

What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?

The InChIKey is ZFHNBNQXMCHKLF-ZEELXFFVSA-N. The full InChI is InChI=1S/C32H26F2N2O4/c1-39-29-19-23(9-15-27(29)35-31(37)17-7-21-3-11-25(33)12-4-21)24-10-16-28(30(20-24)40-2)36-32(38)18-8-22-5-13-26(34)14-6-22/h3-20H,1-2H3,(H,35,37)(H,36,38)/b17-7+,18-8+.

What are the key properties of (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?

(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 540.57 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 6108914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).