(4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate

C42H38N2O9 — CID 67806756

IUPAC(4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1C(OCCCCCCN1C(=O)c2ccc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)(c1ccccc1)c1ccccc1OC
InChIInChI=1S/C42H38N2O9/c1-50-37-18-10-8-16-35(37)42(30-14-6-5-7-15-30,36-17-9-11-19-38(36)51-2)52-27-13-4-3-12-26-43-39(45)33-25-20-29(28-34(33)40(43)46)41(47)53-32-23-21-31(22-24-32)44(48)49/h5-11,14-25,28H,3-4,12-13,26-27H2,1-2H3
InChIKeyQWHIXDXPJCNAFI-UHFFFAOYSA-N
MW714.77 g/mol
LogP8.00
Rot. Bonds16

About (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate

(4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 67806756) has the molecular formula C42H38N2O9 and a molecular weight of 714.77 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID67806756
Molecular FormulaC42H38N2O9
Molecular Weight714.77 g/mol
Exact Mass714.26
IUPAC Name(4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1C(OCCCCCCN1C(=O)c2ccc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)(c1ccccc1)c1ccccc1OC
InChIInChI=1S/C42H38N2O9/c1-50-37-18-10-8-16-35(37)42(30-14-6-5-7-15-30,36-17-9-11-19-38(36)51-2)52-27-13-4-3-12-26-43-39(45)33-25-20-29(28-34(33)40(43)46)41(47)53-32-23-21-31(22-24-32)44(48)49/h5-11,14-25,28H,3-4,12-13,26-27H2,1-2H3
InChIKeyQWHIXDXPJCNAFI-UHFFFAOYSA-N
XLogP8.00
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate (CID 67806756) is (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccccc1C(OCCCCCCN1C(=O)c2ccc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)(c1ccccc1)c1ccccc1OC.
What is the InChIKey of (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QWHIXDXPJCNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N2O9/c1-50-37-18-10-8-16-35(37)42(30-14-6-5-7-15-30,36-17-9-11-19-38(36)51-2)52-27-13-4-3-12-26-43-39(45)33-25-20-29(28-34(33)40(43)46)41(47)53-32-23-21-31(22-24-32)44(48)49/h5-11,14-25,28H,3-4,12-13,26-27H2,1-2H3.
What are the key properties of (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate?
(4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 714.77 g/mol, XLogP of 8.00, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 67806756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).