(Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

C95H162N2O8 — CID 101441965

About (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

(Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one (PubChem CID 101441965) has the molecular formula C95H162N2O8 and a molecular weight of 1460.35 g/mol. Its IUPAC name is (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
• PubChem CID: 101441965
• Molecular Formula: C95H162N2O8
• Molecular Weight: 1460.35 g/mol
• Exact Mass: 1459.23
• IUPAC Name: (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
• SMILES: CCCCCCCCCCCCOc1cc(-c2ccc(C(=O)/C=C(\O)c3ccc(-c4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)[nH]3)[nH]2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C95H162N2O8/c1-7-13-19-25-31-37-43-49-55-61-71-100-90-77-82(78-91(101-72-62-56-50-44-38-32-26-20-14-8-2)94(90)104-75-65-59-53-47-41-35-29-23-17-11-5)84-67-69-86(96-84)88(98)81-89(99)87-70-68-85(97-87)83-79-92(102-73-63-57-51-45-39-33-27-21-15-9-3)95(105-76-66-60-54-48-42-36-30-24-18-12-6)93(80-83)103-74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-81,96-98H,7-66,71-76H2,1-6H3/b88-81-
• InChIKey: HQTWBQQKVOZYET-IMNLQGSESA-N
• XLogP: 31.26
• TPSA: 124.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 77
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1460.35
LogP ≤ 5	31.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?

The IUPAC name of (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one (CID 101441965) is (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one.

What is the SMILES notation for (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?

The canonical SMILES for (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one is CCCCCCCCCCCCOc1cc(-c2ccc(C(=O)/C=C(\O)c3ccc(-c4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)[nH]3)[nH]2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?

The InChIKey is HQTWBQQKVOZYET-IMNLQGSESA-N. The full InChI is InChI=1S/C95H162N2O8/c1-7-13-19-25-31-37-43-49-55-61-71-100-90-77-82(78-91(101-72-62-56-50-44-38-32-26-20-14-8-2)94(90)104-75-65-59-53-47-41-35-29-23-17-11-5)84-67-69-86(96-84)88(98)81-89(99)87-70-68-85(97-87)83-79-92(102-73-63-57-51-45-39-33-27-21-15-9-3)95(105-76-66-60-54-48-42-36-30-24-18-12-6)93(80-83)103-74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-81,96-98H,7-66,71-76H2,1-6H3/b88-81-.

What are the key properties of (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?

(Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 1460.35 g/mol, XLogP of 31.26, 77 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 101441965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).