4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide

C32H37N3O8 — CID 142975510

IUPAC4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide
SMILESCOc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(C(=O)N=[N+]=[N-])c(OC)c4)C(C)C3C)cc2OC)cc1OC
InChIInChI=1S/C32H37N3O8/c1-17-18(2)31(43-30(17)21-8-11-23(26(15-21)39-5)32(37)34-35-33)22-10-13-25(28(16-22)41-7)42-19(3)29(36)20-9-12-24(38-4)27(14-20)40-6/h8-19,29-31,36H,1-7H3
InChIKeyHTHHRPXIBHDDBL-UHFFFAOYSA-N
MW591.66 g/mol
LogP6.76
Rot. Bonds11

About 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide

4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide (PubChem CID 142975510) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide.

Molecular Properties

Compound Name4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide
PubChem CID142975510
Molecular FormulaC32H37N3O8
Molecular Weight591.66 g/mol
Exact Mass591.26
IUPAC Name4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide
SMILESCOc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(C(=O)N=[N+]=[N-])c(OC)c4)C(C)C3C)cc2OC)cc1OC
InChIInChI=1S/C32H37N3O8/c1-17-18(2)31(43-30(17)21-8-11-23(26(15-21)39-5)32(37)34-35-33)22-10-13-25(28(16-22)41-7)42-19(3)29(36)20-9-12-24(38-4)27(14-20)40-6/h8-19,29-31,36H,1-7H3
InChIKeyHTHHRPXIBHDDBL-UHFFFAOYSA-N
XLogP6.76
TPSA141.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide?
The IUPAC name of 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide (CID 142975510) is 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide.
What is the SMILES notation for 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide?
The canonical SMILES for 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide is COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(C(=O)N=[N+]=[N-])c(OC)c4)C(C)C3C)cc2OC)cc1OC.
What is the InChIKey of 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide?
The InChIKey is HTHHRPXIBHDDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O8/c1-17-18(2)31(43-30(17)21-8-11-23(26(15-21)39-5)32(37)34-35-33)22-10-13-25(28(16-22)41-7)42-19(3)29(36)20-9-12-24(38-4)27(14-20)40-6/h8-19,29-31,36H,1-7H3.
What are the key properties of 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide?
4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide has a molecular weight of 591.66 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxybenzoyl azide is sourced from PubChem (CID 142975510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).