[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate

C67H82O10 — CID 101472465

IUPAC[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)c(C)c4c3)cc2)cc1
InChIInChI=1S/C67H82O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-48-72-57-37-30-53(31-38-57)64(68)74-59-41-34-55(35-42-59)66(70)77-63-47-36-52-28-29-56(50-62(52)51(63)3)67(71)76-61-45-43-60(44-46-61)75-65(69)54-32-39-58(40-33-54)73-49-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-47,50H,4-27,48-49H2,1-3H3
InChIKeyPPISVFJCWPPVHX-UHFFFAOYSA-N
MW1047.38 g/mol
LogP18.18
Rot. Bonds36

About [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate

[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate (PubChem CID 101472465) has the molecular formula C67H82O10 and a molecular weight of 1047.38 g/mol. Its IUPAC name is [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
PubChem CID101472465
Molecular FormulaC67H82O10
Molecular Weight1047.38 g/mol
Exact Mass1046.59
IUPAC Name[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)c(C)c4c3)cc2)cc1
InChIInChI=1S/C67H82O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-48-72-57-37-30-53(31-38-57)64(68)74-59-41-34-55(35-42-59)66(70)77-63-47-36-52-28-29-56(50-62(52)51(63)3)67(71)76-61-45-43-60(44-46-61)75-65(69)54-32-39-58(40-33-54)73-49-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-47,50H,4-27,48-49H2,1-3H3
InChIKeyPPISVFJCWPPVHX-UHFFFAOYSA-N
XLogP18.18
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.38
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
CID 101381977
[4-(4-undecoxybenzoyl)oxyphenyl] 8-chloro-7-[4-(4-undecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472464
[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate
CID 102485244
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228

Frequently Asked Questions

What is the IUPAC name of [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate (CID 101472465) is [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)c(C)c4c3)cc2)cc1.
What is the InChIKey of [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is PPISVFJCWPPVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H82O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-48-72-57-37-30-53(31-38-57)64(68)74-59-41-34-55(35-42-59)66(70)77-63-47-36-52-28-29-56(50-62(52)51(63)3)67(71)76-61-45-43-60(44-46-61)75-65(69)54-32-39-58(40-33-54)73-49-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-47,50H,4-27,48-49H2,1-3H3.
What are the key properties of [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate?
[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 1047.38 g/mol, XLogP of 18.18, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 101472465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).