azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate

C38H54N4O10 — CID 173453918

IUPACazane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OC(=O)c2cccc(C(=O)OC(=O)c3ccc(C(=O)OCCCCCC)c(C)c3)c2)cc1C.N.N.N.N
InChIInChI=1S/C38H42O10.4H3N/c1-5-7-9-11-20-45-37(43)31-18-16-29(22-25(31)3)35(41)47-33(39)27-14-13-15-28(24-27)34(40)48-36(42)30-17-19-32(26(4)23-30)38(44)46-21-12-10-8-6-2;;;;/h13-19,22-24H,5-12,20-21H2,1-4H3;4*1H3
InChIKeyQWSUKUHRBGYUFF-UHFFFAOYSA-N
MW726.87 g/mol
LogP8.42
Rot. Bonds16

About azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate

azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate (PubChem CID 173453918) has the molecular formula C38H54N4O10 and a molecular weight of 726.87 g/mol. Its IUPAC name is azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameazane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate
PubChem CID173453918
Molecular FormulaC38H54N4O10
Molecular Weight726.87 g/mol
Exact Mass726.38
IUPAC Nameazane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OC(=O)c2cccc(C(=O)OC(=O)c3ccc(C(=O)OCCCCCC)c(C)c3)c2)cc1C.N.N.N.N
InChIInChI=1S/C38H42O10.4H3N/c1-5-7-9-11-20-45-37(43)31-18-16-29(22-25(31)3)35(41)47-33(39)27-14-13-15-28(24-27)34(40)48-36(42)30-17-19-32(26(4)23-30)38(44)46-21-12-10-8-6-2;;;;/h13-19,22-24H,5-12,20-21H2,1-4H3;4*1H3
InChIKeyQWSUKUHRBGYUFF-UHFFFAOYSA-N
XLogP8.42
TPSA279.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
hexyl 3,4-dimethylbenzoate
CID 91752170
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
decyl 4-bromo-2-methylbenzoate
CID 150872664
heptadecyl 3-methylbenzoate
CID 530478
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840

Frequently Asked Questions

What is the IUPAC name of azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate (CID 173453918) is azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)OC(=O)c2cccc(C(=O)OC(=O)c3ccc(C(=O)OCCCCCC)c(C)c3)c2)cc1C.N.N.N.N.
What is the InChIKey of azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is QWSUKUHRBGYUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O10.4H3N/c1-5-7-9-11-20-45-37(43)31-18-16-29(22-25(31)3)35(41)47-33(39)27-14-13-15-28(24-27)34(40)48-36(42)30-17-19-32(26(4)23-30)38(44)46-21-12-10-8-6-2;;;;/h13-19,22-24H,5-12,20-21H2,1-4H3;4*1H3.
What are the key properties of azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate?
azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 726.87 g/mol, XLogP of 8.42, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 173453918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).