6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate

C41H50O6 — CID 168867077

IUPAC6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCOc1ccc(C2(c3ccc(OCCCCCCOC(=O)C=CC)cc3)Cc3ccccc3C2)cc1
InChIInChI=1S/C41H50O6/c1-3-15-39(42)46-29-13-7-5-11-27-44-37-23-19-35(20-24-37)41(31-33-17-9-10-18-34(33)32-41)36-21-25-38(26-22-36)45-28-12-6-8-14-30-47-40(43)16-4-2/h3-4,9-10,15-26H,5-8,11-14,27-32H2,1-2H3
InChIKeyVVRPHDXIZNRDSE-UHFFFAOYSA-N
MW638.85 g/mol
LogP8.89
Rot. Bonds20

About 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate

6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate (PubChem CID 168867077) has the molecular formula C41H50O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate.

Molecular Properties

Compound Name6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate
PubChem CID168867077
Molecular FormulaC41H50O6
Molecular Weight638.85 g/mol
Exact Mass638.36
IUPAC Name6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCOc1ccc(C2(c3ccc(OCCCCCCOC(=O)C=CC)cc3)Cc3ccccc3C2)cc1
InChIInChI=1S/C41H50O6/c1-3-15-39(42)46-29-13-7-5-11-27-44-37-23-19-35(20-24-37)41(31-33-17-9-10-18-34(33)32-41)36-21-25-38(26-22-36)45-28-12-6-8-14-30-47-40(43)16-4-2/h3-4,9-10,15-26H,5-8,11-14,27-32H2,1-2H3
InChIKeyVVRPHDXIZNRDSE-UHFFFAOYSA-N
XLogP8.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate with MolForge

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Related Compounds

6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate
CID 168867072
4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89417628
dodecyl (E)-but-2-enoate
CID 5462914
4-(2-but-2-enoyloxyethoxy)benzenesulfinate
CID 174520207
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
(6-phenyl-5-silyloxyhexyl) but-2-enoate
CID 173095834
2-(2-phenyloxiran-2-yl)ethyl but-2-enoate
CID 150871239

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate?
The IUPAC name of 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate (CID 168867077) is 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate.
What is the SMILES notation for 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate?
The canonical SMILES for 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate is CC=CC(=O)OCCCCCCOc1ccc(C2(c3ccc(OCCCCCCOC(=O)C=CC)cc3)Cc3ccccc3C2)cc1.
What is the InChIKey of 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate?
The InChIKey is VVRPHDXIZNRDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50O6/c1-3-15-39(42)46-29-13-7-5-11-27-44-37-23-19-35(20-24-37)41(31-33-17-9-10-18-34(33)32-41)36-21-25-38(26-22-36)45-28-12-6-8-14-30-47-40(43)16-4-2/h3-4,9-10,15-26H,5-8,11-14,27-32H2,1-2H3.
What are the key properties of 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate?
6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate has a molecular weight of 638.85 g/mol, XLogP of 8.89, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate is sourced from PubChem (CID 168867077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).