(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C28H37N3O7 — CID 100917623

About (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 100917623) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
• PubChem CID: 100917623
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O
• InChI: InChI=1S/C28H37N3O7/c1-36-23-17-20(7-10-22(23)32)8-11-26(33)30-15-5-4-13-29-14-6-16-31-27(34)12-9-21-18-24(37-2)28(35)25(19-21)38-3/h7-12,17-19,29,32,35H,4-6,13-16H2,1-3H3,(H,30,33)(H,31,34)/b11-8+,12-9+
• InChIKey: PPJHMGDLWVTPRE-HZOWPXDZSA-N
• XLogP: 2.84
• TPSA: 138.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 100917623) is (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O.

What is the InChIKey of (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?

The InChIKey is PPJHMGDLWVTPRE-HZOWPXDZSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-36-23-17-20(7-10-22(23)32)8-11-26(33)30-15-5-4-13-29-14-6-16-31-27(34)12-9-21-18-24(37-2)28(35)25(19-21)38-3/h7-12,17-19,29,32,35H,4-6,13-16H2,1-3H3,(H,30,33)(H,31,34)/b11-8+,12-9+.

What are the key properties of (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?

(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 527.62 g/mol, XLogP of 2.84, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 100917623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).