2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate

C46H40O6 — CID 144703983

IUPAC2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate
SMILESC=CCC(=O)OCCOc1ccc2cc(C3(c4ccc5cc(OCCOC(=O)C=C)ccc5c4)CC(c4ccccc4)c4ccccc43)ccc2c1
InChIInChI=1S/C46H40O6/c1-3-10-45(48)52-26-24-50-40-22-18-34-28-38(20-16-36(34)30-40)46(31-42(32-11-6-5-7-12-32)41-13-8-9-14-43(41)46)37-19-15-35-29-39(21-17-33(35)27-37)49-23-25-51-44(47)4-2/h3-9,11-22,27-30,42H,1-2,10,23-26,31H2
InChIKeyKBTKXQFYTIBXCV-UHFFFAOYSA-N
MW688.82 g/mol
LogP9.47
Rot. Bonds14

About 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate

2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate (PubChem CID 144703983) has the molecular formula C46H40O6 and a molecular weight of 688.82 g/mol. Its IUPAC name is 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate.

Molecular Properties

Compound Name2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate
PubChem CID144703983
Molecular FormulaC46H40O6
Molecular Weight688.82 g/mol
Exact Mass688.28
IUPAC Name2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate
SMILESC=CCC(=O)OCCOc1ccc2cc(C3(c4ccc5cc(OCCOC(=O)C=C)ccc5c4)CC(c4ccccc4)c4ccccc43)ccc2c1
InChIInChI=1S/C46H40O6/c1-3-10-45(48)52-26-24-50-40-22-18-34-28-38(20-16-36(34)30-40)46(31-42(32-11-6-5-7-12-32)41-13-8-9-14-43(41)46)37-19-15-35-29-39(21-17-33(35)27-37)49-23-25-51-44(47)4-2/h3-9,11-22,27-30,42H,1-2,10,23-26,31H2
InChIKeyKBTKXQFYTIBXCV-UHFFFAOYSA-N
XLogP9.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-[4-(2-hydroxyethoxy)phenyl]-3-phenyl-2,3-dihydroinden-1-yl]phenoxy]ethanol
CID 135321875
2-[4-[3-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1,2-dihydrocyclopenta[b]naphthalen-3-yl]phenoxy]ethyl prop-2-enoate
CID 144703987
2-[6-(2,11-dinaphthalen-2-ylbenzo[b]fluoren-11-yl)naphthalen-2-yl]oxyethyl prop-2-enoate
CID 144924149
2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-2H-acenaphthylen-1-yl]phenoxy]ethyl prop-2-enoate
CID 144703981
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-(4-phenoxyphenoxy)ethyl but-3-enoate
CID 54166268
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
CID 118230473
2-[4-[11-[4-(2-prop-2-enoyloxyethoxy)phenyl]indeno[1,2-b]quinolin-11-yl]phenoxy]ethyl prop-2-enoate
CID 165377878
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate?
The IUPAC name of 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate (CID 144703983) is 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate.
What is the SMILES notation for 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate?
The canonical SMILES for 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate is C=CCC(=O)OCCOc1ccc2cc(C3(c4ccc5cc(OCCOC(=O)C=C)ccc5c4)CC(c4ccccc4)c4ccccc43)ccc2c1.
What is the InChIKey of 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate?
The InChIKey is KBTKXQFYTIBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40O6/c1-3-10-45(48)52-26-24-50-40-22-18-34-28-38(20-16-36(34)30-40)46(31-42(32-11-6-5-7-12-32)41-13-8-9-14-43(41)46)37-19-15-35-29-39(21-17-33(35)27-37)49-23-25-51-44(47)4-2/h3-9,11-22,27-30,42H,1-2,10,23-26,31H2.
What are the key properties of 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate?
2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate has a molecular weight of 688.82 g/mol, XLogP of 9.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-phenyl-1-[6-(2-prop-2-enoyloxyethoxy)naphthalen-2-yl]-2,3-dihydroinden-1-yl]naphthalen-2-yl]oxyethyl but-3-enoate is sourced from PubChem (CID 144703983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).