[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate

C28H30NO9P — CID 175053323

About [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate

[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate (PubChem CID 175053323) has the molecular formula C28H30NO9P and a molecular weight of 555.52 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
• PubChem CID: 175053323
• Molecular Formula: C28H30NO9P
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.17
• IUPAC Name: [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
• SMILES: COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OP(=O)(O)OC)c(OC)c1
• InChI: InChI=1S/C28H30NO9P/c1-17-22(11-18-12-25(34-3)28(26(13-18)35-4)38-39(31,32)36-5)21-9-8-19(33-2)14-24(21)23(17)15-27(30)29-16-20-7-6-10-37-20/h6-14H,15-16H2,1-5H3,(H,29,30)(H,31,32)/b22-11-
• InChIKey: VQDLWGNMNWBTLO-JJFYIABZSA-N
• XLogP: 5.47
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate?

The IUPAC name of [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate (CID 175053323) is [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate.

What is the SMILES notation for [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate?

The canonical SMILES for [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate is COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OP(=O)(O)OC)c(OC)c1.

What is the InChIKey of [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate?

The InChIKey is VQDLWGNMNWBTLO-JJFYIABZSA-N. The full InChI is InChI=1S/C28H30NO9P/c1-17-22(11-18-12-25(34-3)28(26(13-18)35-4)38-39(31,32)36-5)21-9-8-19(33-2)14-24(21)23(17)15-27(30)29-16-20-7-6-10-37-20/h6-14H,15-16H2,1-5H3,(H,29,30)(H,31,32)/b22-11-.

What are the key properties of [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate?

[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate has a molecular weight of 555.52 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate is sourced from PubChem (CID 175053323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).