4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate

C33H37NO9 — CID 118361815

IUPAC4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCC)CC3)c(-c3nc4ccccc4o3)c2)CC1
InChIInChI=1S/C33H37NO9/c1-3-39-30(35)20-9-13-22(14-10-20)32(37)41-24-17-18-27(25(19-24)29-34-26-7-5-6-8-28(26)42-29)43-33(38)23-15-11-21(12-16-23)31(36)40-4-2/h5-8,17-23H,3-4,9-16H2,1-2H3
InChIKeyNKWAZEUNMJOIGL-UHFFFAOYSA-N
MW591.66 g/mol
LogP6.04
Rot. Bonds9

About 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate

4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate (PubChem CID 118361815) has the molecular formula C33H37NO9 and a molecular weight of 591.66 g/mol. Its IUPAC name is 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate
PubChem CID118361815
Molecular FormulaC33H37NO9
Molecular Weight591.66 g/mol
Exact Mass591.25
IUPAC Name4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCC)CC3)c(-c3nc4ccccc4o3)c2)CC1
InChIInChI=1S/C33H37NO9/c1-3-39-30(35)20-9-13-22(14-10-20)32(37)41-24-17-18-27(25(19-24)29-34-26-7-5-6-8-28(26)42-29)43-33(38)23-15-11-21(12-16-23)31(36)40-4-2/h5-8,17-23H,3-4,9-16H2,1-2H3
InChIKeyNKWAZEUNMJOIGL-UHFFFAOYSA-N
XLogP6.04
TPSA131.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate (CID 118361815) is 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate is CCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCC)CC3)c(-c3nc4ccccc4o3)c2)CC1.
What is the InChIKey of 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate?
The InChIKey is NKWAZEUNMJOIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO9/c1-3-39-30(35)20-9-13-22(14-10-20)32(37)41-24-17-18-27(25(19-24)29-34-26-7-5-6-8-28(26)42-29)43-33(38)23-15-11-21(12-16-23)31(36)40-4-2/h5-8,17-23H,3-4,9-16H2,1-2H3.
What are the key properties of 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate?
4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate has a molecular weight of 591.66 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(1,3-benzoxazol-2-yl)-4-(4-ethoxycarbonylcyclohexanecarbonyl)oxyphenyl] 1-O-ethyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 118361815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).