methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate

C29H37ClO7 — CID 10030026

About methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate

methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 10030026) has the molecular formula C29H37ClO7 and a molecular weight of 533.06 g/mol. Its IUPAC name is methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
• PubChem CID: 10030026
• Molecular Formula: C29H37ClO7
• Molecular Weight: 533.06 g/mol
• Exact Mass: 532.22
• IUPAC Name: methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
• SMILES: CCCc1c(OCCCOc2ccc(C(=O)CCl)c(OC)c2CCC)ccc2c1OC(C(=O)OC)CC2
• InChI: InChI=1S/C29H37ClO7/c1-5-8-21-24(13-10-19-11-14-26(29(32)34-4)37-27(19)21)35-16-7-17-36-25-15-12-20(23(31)18-30)28(33-3)22(25)9-6-2/h10,12-13,15,26H,5-9,11,14,16-18H2,1-4H3
• InChIKey: OZHPGALQKMTKOC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.06
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?

The IUPAC name of methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate (CID 10030026) is methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate.

What is the SMILES notation for methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?

The canonical SMILES for methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate is CCCc1c(OCCCOc2ccc(C(=O)CCl)c(OC)c2CCC)ccc2c1OC(C(=O)OC)CC2.

What is the InChIKey of methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?

The InChIKey is OZHPGALQKMTKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClO7/c1-5-8-21-24(13-10-19-11-14-26(29(32)34-4)37-27(19)21)35-16-7-17-36-25-15-12-20(23(31)18-30)28(33-3)22(25)9-6-2/h10,12-13,15,26H,5-9,11,14,16-18H2,1-4H3.

What are the key properties of methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?

methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 533.06 g/mol, XLogP of 5.74, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 10030026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).