[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate

C66H76N2O13 — CID 159912931

IUPAC[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2)cc1.CCCCOC(=O)CCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(N4CCN(C)CC4)cc3)cc2)cc1
InChIInChI=1S/C33H36N2O8.C33H40O5/c1-3-4-23-40-30(36)17-18-31(37)41-27-11-5-24(6-12-27)32(38)42-28-13-7-25(8-14-28)33(39)43-29-15-9-26(10-16-29)35-21-19-34(2)20-22-35;1-3-5-7-8-9-10-11-12-26-13-15-27(16-14-26)32(34)37-30-21-23-31(24-22-30)38-33(35)28-17-19-29(20-18-28)36-25-6-4-2/h5-16H,3-4,17-23H2,1-2H3;13-24H,3-12,25H2,1-2H3
InChIKeyNXKHSEQSZZWNQE-UHFFFAOYSA-N
MW1105.33 g/mol
LogP13.50
Rot. Bonds28

About [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate

[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate (PubChem CID 159912931) has the molecular formula C66H76N2O13 and a molecular weight of 1105.33 g/mol. Its IUPAC name is [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate.

Molecular Properties

Compound Name[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate
PubChem CID159912931
Molecular FormulaC66H76N2O13
Molecular Weight1105.33 g/mol
Exact Mass1104.53
IUPAC Name[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2)cc1.CCCCOC(=O)CCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(N4CCN(C)CC4)cc3)cc2)cc1
InChIInChI=1S/C33H36N2O8.C33H40O5/c1-3-4-23-40-30(36)17-18-31(37)41-27-11-5-24(6-12-27)32(38)42-28-13-7-25(8-14-28)33(39)43-29-15-9-26(10-16-29)35-21-19-34(2)20-22-35;1-3-5-7-8-9-10-11-12-26-13-15-27(16-14-26)32(34)37-30-21-23-31(24-22-30)38-33(35)28-17-19-29(20-18-28)36-25-6-4-2/h5-16H,3-4,17-23H2,1-2H3;13-24H,3-12,25H2,1-2H3
InChIKeyNXKHSEQSZZWNQE-UHFFFAOYSA-N
XLogP13.50
TPSA173.51 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.33
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate with MolForge

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Related Compounds

(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate?
The IUPAC name of [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate (CID 159912931) is [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate.
What is the SMILES notation for [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate?
The canonical SMILES for [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate is CCCCCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2)cc1.CCCCOC(=O)CCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(N4CCN(C)CC4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate?
The InChIKey is NXKHSEQSZZWNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O8.C33H40O5/c1-3-4-23-40-30(36)17-18-31(37)41-27-11-5-24(6-12-27)32(38)42-28-13-7-25(8-14-28)33(39)43-29-15-9-26(10-16-29)35-21-19-34(2)20-22-35;1-3-5-7-8-9-10-11-12-26-13-15-27(16-14-26)32(34)37-30-21-23-31(24-22-30)38-33(35)28-17-19-29(20-18-28)36-25-6-4-2/h5-16H,3-4,17-23H2,1-2H3;13-24H,3-12,25H2,1-2H3.
What are the key properties of [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate?
[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate has a molecular weight of 1105.33 g/mol, XLogP of 13.50, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate is sourced from PubChem (CID 159912931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).