methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate

C44H48N2O6 — CID 102122691

IUPACmethyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2cn(-c3ccc(OCCCCCCCCCCCCOc4ccc(-n5cc6ccc(C(=O)OC)cc6c5)cc4)cc3)cc2c1
InChIInChI=1S/C44H48N2O6/c1-49-43(47)33-13-15-35-29-45(31-37(35)27-33)39-17-21-41(22-18-39)51-25-11-9-7-5-3-4-6-8-10-12-26-52-42-23-19-40(20-24-42)46-30-36-16-14-34(44(48)50-2)28-38(36)32-46/h13-24,27-32H,3-12,25-26H2,1-2H3
InChIKeyNXHYDZIEDQYWEM-UHFFFAOYSA-N
MW700.88 g/mol
LogP10.51
Rot. Bonds19

About methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate

methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate (PubChem CID 102122691) has the molecular formula C44H48N2O6 and a molecular weight of 700.88 g/mol. Its IUPAC name is methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate
PubChem CID102122691
Molecular FormulaC44H48N2O6
Molecular Weight700.88 g/mol
Exact Mass700.35
IUPAC Namemethyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2cn(-c3ccc(OCCCCCCCCCCCCOc4ccc(-n5cc6ccc(C(=O)OC)cc6c5)cc4)cc3)cc2c1
InChIInChI=1S/C44H48N2O6/c1-49-43(47)33-13-15-35-29-45(31-37(35)27-33)39-17-21-41(22-18-39)51-25-11-9-7-5-3-4-6-8-10-12-26-52-42-23-19-40(20-24-42)46-30-36-16-14-34(44(48)50-2)28-38(36)32-46/h13-24,27-32H,3-12,25-26H2,1-2H3
InChIKeyNXHYDZIEDQYWEM-UHFFFAOYSA-N
XLogP10.51
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate?
The IUPAC name of methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate (CID 102122691) is methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate is COC(=O)c1ccc2cn(-c3ccc(OCCCCCCCCCCCCOc4ccc(-n5cc6ccc(C(=O)OC)cc6c5)cc4)cc3)cc2c1.
What is the InChIKey of methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate?
The InChIKey is NXHYDZIEDQYWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O6/c1-49-43(47)33-13-15-35-29-45(31-37(35)27-33)39-17-21-41(22-18-39)51-25-11-9-7-5-3-4-6-8-10-12-26-52-42-23-19-40(20-24-42)46-30-36-16-14-34(44(48)50-2)28-38(36)32-46/h13-24,27-32H,3-12,25-26H2,1-2H3.
What are the key properties of methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate?
methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate has a molecular weight of 700.88 g/mol, XLogP of 10.51, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[12-[4-(5-methoxycarbonylisoindol-2-yl)phenoxy]dodecoxy]phenyl]isoindole-5-carboxylate is sourced from PubChem (CID 102122691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).