[4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate

C60H63NO10 — CID 102175068

IUPAC[4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCC)cc6)cc5)cc4c3C#N)cc2)cc1
InChIInChI=1S/C60H63NO10/c1-3-5-7-9-11-13-15-17-19-41-67-50-32-23-46(24-33-50)58(63)69-52-36-27-48(28-37-52)60(65)71-56-39-29-44-20-38-53(42-54(44)55(56)43-61)70-59(64)47-25-34-51(35-26-47)68-57(62)45-21-30-49(31-22-45)66-40-18-16-14-12-10-8-6-4-2/h3,20-39,42H,1,4-19,40-41H2,2H3
InChIKeyBZPRSXZNAUFOCB-UHFFFAOYSA-N
MW958.16 g/mol
LogP14.79
Rot. Bonds29

About [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate

[4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate (PubChem CID 102175068) has the molecular formula C60H63NO10 and a molecular weight of 958.16 g/mol. Its IUPAC name is [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
PubChem CID102175068
Molecular FormulaC60H63NO10
Molecular Weight958.16 g/mol
Exact Mass957.45
IUPAC Name[4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCC)cc6)cc5)cc4c3C#N)cc2)cc1
InChIInChI=1S/C60H63NO10/c1-3-5-7-9-11-13-15-17-19-41-67-50-32-23-46(24-33-50)58(63)69-52-36-27-48(28-37-52)60(65)71-56-39-29-44-20-38-53(42-54(44)55(56)43-61)70-59(64)47-25-34-51(35-26-47)68-57(62)45-21-30-49(31-22-45)66-40-18-16-14-12-10-8-6-4-2/h3,20-39,42H,1,4-19,40-41H2,2H3
InChIKeyBZPRSXZNAUFOCB-UHFFFAOYSA-N
XLogP14.79
TPSA147.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.16
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate with MolForge

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Related Compounds

(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
CID 101381977
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
CID 101381888
[4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate
CID 102047035
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate
CID 90825906
[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472465
[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
CID 101105816

Frequently Asked Questions

What is the IUPAC name of [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate?
The IUPAC name of [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate (CID 102175068) is [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate is C=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCC)cc6)cc5)cc4c3C#N)cc2)cc1.
What is the InChIKey of [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate?
The InChIKey is BZPRSXZNAUFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63NO10/c1-3-5-7-9-11-13-15-17-19-41-67-50-32-23-46(24-33-50)58(63)69-52-36-27-48(28-37-52)60(65)71-56-39-29-44-20-38-53(42-54(44)55(56)43-61)70-59(64)47-25-34-51(35-26-47)68-57(62)45-21-30-49(31-22-45)66-40-18-16-14-12-10-8-6-4-2/h3,20-39,42H,1,4-19,40-41H2,2H3.
What are the key properties of [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate?
[4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate has a molecular weight of 958.16 g/mol, XLogP of 14.79, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate is sourced from PubChem (CID 102175068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).