[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate

C105H116O30 — CID 101221725

About [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 101221725) has the molecular formula C105H116O30 and a molecular weight of 1858.05 g/mol. Its IUPAC name is [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 101221725
• Molecular Formula: C105H116O30
• Molecular Weight: 1858.05 g/mol
• Exact Mass: 1856.76
• IUPAC Name: [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOCC(CC)(COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)c(OC)c6)cc5)cc4)COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)c(OC)c6)cc5)cc4)cc3)cc2)cc1OC
• InChI: InChI=1S/C105H116O30/c1-8-96(106)127-63-21-15-12-18-60-124-90-54-33-78(69-93(90)115-5)102(112)133-87-48-42-84(43-49-87)130-99(109)75-27-36-81(37-28-75)121-66-24-57-118-72-105(11-4,73-119-58-25-67-122-82-38-29-76(30-39-82)100(110)131-85-44-50-88(51-45-85)134-103(113)79-34-55-91(94(70-79)116-6)125-61-19-13-16-22-64-128-97(107)9-2)74-120-59-26-68-123-83-40-31-77(32-41-83)101(111)132-86-46-52-89(53-47-86)135-104(114)80-35-56-92(95(71-80)117-7)126-62-20-14-17-23-65-129-98(108)10-3/h8-10,27-56,69-71H,1-3,11-26,57-68,72-74H2,4-7H3
• InChIKey: NVPXICVKFPFFRP-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 347.46 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 64
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.05
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 101221725) is [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOCC(CC)(COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)c(OC)c6)cc5)cc4)COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)c(OC)c6)cc5)cc4)cc3)cc2)cc1OC.

What is the InChIKey of [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is NVPXICVKFPFFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H116O30/c1-8-96(106)127-63-21-15-12-18-60-124-90-54-33-78(69-93(90)115-5)102(112)133-87-48-42-84(43-49-87)130-99(109)75-27-36-81(37-28-75)121-66-24-57-118-72-105(11-4,73-119-58-25-67-122-82-38-29-76(30-39-82)100(110)131-85-44-50-88(51-45-85)134-103(113)79-34-55-91(94(70-79)116-6)125-61-19-13-16-22-64-128-97(107)9-2)74-120-59-26-68-123-83-40-31-77(32-41-83)101(111)132-86-46-52-89(53-47-86)135-104(114)80-35-56-92(95(71-80)117-7)126-62-20-14-17-23-65-129-98(108)10-3/h8-10,27-56,69-71H,1-3,11-26,57-68,72-74H2,4-7H3.

What are the key properties of [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate?

[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1858.05 g/mol, XLogP of 19.19, 64 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 101221725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).