pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate

C54H56O8 — CID 171488376

IUPACpentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(C#Cc4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(=O)OCCCCC)c3)ccc2c1
InChIInChI=1S/C54H56O8/c1-4-7-12-35-62-54(57)51-38-43(18-17-41-21-25-47-39-49(29-27-45(47)36-41)58-31-13-8-10-15-33-60-52(55)5-2)20-24-44(51)23-19-42-22-26-48-40-50(30-28-46(48)37-42)59-32-14-9-11-16-34-61-53(56)6-3/h5-6,20-22,24-30,36-40H,2-4,7-16,31-35H2,1H3
InChIKeyDHJVDJDKIFIXHH-UHFFFAOYSA-N
MW833.03 g/mol
LogP11.48
Rot. Bonds23

About pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate

pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate (PubChem CID 171488376) has the molecular formula C54H56O8 and a molecular weight of 833.03 g/mol. Its IUPAC name is pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate.

Molecular Properties

Compound Namepentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
PubChem CID171488376
Molecular FormulaC54H56O8
Molecular Weight833.03 g/mol
Exact Mass832.40
IUPAC Namepentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(C#Cc4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(=O)OCCCCC)c3)ccc2c1
InChIInChI=1S/C54H56O8/c1-4-7-12-35-62-54(57)51-38-43(18-17-41-21-25-47-39-49(29-27-45(47)36-41)58-31-13-8-10-15-33-60-52(55)5-2)20-24-44(51)23-19-42-22-26-48-40-50(30-28-46(48)37-42)59-32-14-9-11-16-34-61-53(56)6-3/h5-6,20-22,24-30,36-40H,2-4,7-16,31-35H2,1H3
InChIKeyDHJVDJDKIFIXHH-UHFFFAOYSA-N
XLogP11.48
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.03
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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
12-sulfanyldodecyl 2,5-bis[2-(4-decoxyphenyl)ethynyl]benzoate
CID 177412449
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
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate
CID 158296764
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140

Frequently Asked Questions

What is the IUPAC name of pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate?
The IUPAC name of pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate (CID 171488376) is pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate.
What is the SMILES notation for pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate?
The canonical SMILES for pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate is C=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(C#Cc4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(=O)OCCCCC)c3)ccc2c1.
What is the InChIKey of pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate?
The InChIKey is DHJVDJDKIFIXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56O8/c1-4-7-12-35-62-54(57)51-38-43(18-17-41-21-25-47-39-49(29-27-45(47)36-41)58-31-13-8-10-15-33-60-52(55)5-2)20-24-44(51)23-19-42-22-26-48-40-50(30-28-46(48)37-42)59-32-14-9-11-16-34-61-53(56)6-3/h5-6,20-22,24-30,36-40H,2-4,7-16,31-35H2,1H3.
What are the key properties of pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate?
pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate has a molecular weight of 833.03 g/mol, XLogP of 11.48, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 171488376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).