[2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

C44H49ClO5 — CID 134246084

About [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246084) has the molecular formula C44H49ClO5 and a molecular weight of 693.32 g/mol. Its IUPAC name is [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246084
• Molecular Formula: C44H49ClO5
• Molecular Weight: 693.32 g/mol
• Exact Mass: 692.33
• IUPAC Name: [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(C)c3)c(Cl)c2)cc1
• InChI: InChI=1S/C44H49ClO5/c1-7-9-10-11-35-16-17-39(24-34(35)8-2)40-20-19-38(22-30(40)5)41-21-18-37(25-42(41)45)36-14-12-32(13-15-36)23-33(27-49-43(47)29(3)4)28-50-44(48)31(6)26-46/h12-22,24-25,33,46H,3,6-11,23,26-28H2,1-2,4-5H3
• InChIKey: LRSNJHBOQXXDEW-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.32
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246084) is [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(C)c3)c(Cl)c2)cc1.

What is the InChIKey of [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is LRSNJHBOQXXDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClO5/c1-7-9-10-11-35-16-17-39(24-34(35)8-2)40-20-19-38(22-30(40)5)41-21-18-37(25-42(41)45)36-14-12-32(13-15-36)23-33(27-49-43(47)29(3)4)28-50-44(48)31(6)26-46/h12-22,24-25,33,46H,3,6-11,23,26-28H2,1-2,4-5H3.

What are the key properties of [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 693.32 g/mol, XLogP of 10.31, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).