propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate

C68H74O12 — CID 167443087

IUPACpropyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(C#Cc5ccc6c(OCCCCCCOC(=O)C=C)cccc6c5)cc4C(=O)OCCC)c(C(=O)OCCC)c3)ccc2c1
InChIInChI=1S/C68H74O12/c1-5-38-79-67(71)60-48-53(26-24-51-28-32-56-50-58(34-33-55(56)46-51)73-40-15-9-13-19-44-77-65(69)7-3)30-36-63(60)75-42-17-10-11-18-43-76-64-37-31-54(49-61(64)68(72)80-39-6-2)27-25-52-29-35-59-57(47-52)22-21-23-62(59)74-41-16-12-14-20-45-78-66(70)8-4/h7-8,21-23,28-37,46-50H,3-6,9-20,38-45H2,1-2H3
InChIKeySBCLTDFRCBIPQR-UHFFFAOYSA-N
MW1083.33 g/mol
LogP14.28
Rot. Bonds33

About propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate

propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate (PubChem CID 167443087) has the molecular formula C68H74O12 and a molecular weight of 1083.33 g/mol. Its IUPAC name is propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate.

Molecular Properties

Compound Namepropyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate
PubChem CID167443087
Molecular FormulaC68H74O12
Molecular Weight1083.33 g/mol
Exact Mass1082.52
IUPAC Namepropyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(C#Cc5ccc6c(OCCCCCCOC(=O)C=C)cccc6c5)cc4C(=O)OCCC)c(C(=O)OCCC)c3)ccc2c1
InChIInChI=1S/C68H74O12/c1-5-38-79-67(71)60-48-53(26-24-51-28-32-56-50-58(34-33-55(56)46-51)73-40-15-9-13-19-44-77-65(69)7-3)30-36-63(60)75-42-17-10-11-18-43-76-64-37-31-54(49-61(64)68(72)80-39-6-2)27-25-52-29-35-59-57(47-52)22-21-23-62(59)74-41-16-12-14-20-45-78-66(70)8-4/h7-8,21-23,28-37,46-50H,3-6,9-20,38-45H2,1-2H3
InChIKeySBCLTDFRCBIPQR-UHFFFAOYSA-N
XLogP14.28
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.33
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate with MolForge

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Related Compounds

methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
CID 167443041
pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
CID 171488376
methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
CID 20730935
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
CID 168916997
1,6-dipentoxynaphthalene
CID 22144299
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751

Frequently Asked Questions

What is the IUPAC name of propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate?
The IUPAC name of propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate (CID 167443087) is propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate.
What is the SMILES notation for propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate?
The canonical SMILES for propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate is C=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(C#Cc5ccc6c(OCCCCCCOC(=O)C=C)cccc6c5)cc4C(=O)OCCC)c(C(=O)OCCC)c3)ccc2c1.
What is the InChIKey of propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate?
The InChIKey is SBCLTDFRCBIPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74O12/c1-5-38-79-67(71)60-48-53(26-24-51-28-32-56-50-58(34-33-55(56)46-51)73-40-15-9-13-19-44-77-65(69)7-3)30-36-63(60)75-42-17-10-11-18-43-76-64-37-31-54(49-61(64)68(72)80-39-6-2)27-25-52-29-35-59-57(47-52)22-21-23-62(59)74-41-16-12-14-20-45-78-66(70)8-4/h7-8,21-23,28-37,46-50H,3-6,9-20,38-45H2,1-2H3.
What are the key properties of propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate?
propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate has a molecular weight of 1083.33 g/mol, XLogP of 14.28, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate is sourced from PubChem (CID 167443087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).