7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate

C57H54N2O7 — CID 160506172

IUPAC7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate
SMILESC=CC(=O)OCCCCCCCc1ccc(C(=O)Oc2ccc3cc(C#N)ccc3c2)cc1.N#Cc1ccc2cc(C#Cc3ccc(CCCCCCCOC(=O)C4CO4)cc3)ccc2c1
InChIInChI=1S/C29H27NO3.C28H27NO4/c30-20-25-14-16-26-18-24(13-15-27(26)19-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-17-32-29(31)28-21-33-28;1-2-27(30)32-17-7-5-3-4-6-8-21-9-12-23(13-10-21)28(31)33-26-16-15-24-18-22(20-29)11-14-25(24)19-26/h7-10,13-16,18-19,28H,1-6,17,21H2;2,9-16,18-19H,1,3-8,17H2
InChIKeyQSKYJJXOTQUHHV-UHFFFAOYSA-N
MW879.07 g/mol
LogP11.70
Rot. Bonds20

About 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate

7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate (PubChem CID 160506172) has the molecular formula C57H54N2O7 and a molecular weight of 879.07 g/mol. Its IUPAC name is 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate.

Molecular Properties

Compound Name7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate
PubChem CID160506172
Molecular FormulaC57H54N2O7
Molecular Weight879.07 g/mol
Exact Mass878.39
IUPAC Name7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate
SMILESC=CC(=O)OCCCCCCCc1ccc(C(=O)Oc2ccc3cc(C#N)ccc3c2)cc1.N#Cc1ccc2cc(C#Cc3ccc(CCCCCCCOC(=O)C4CO4)cc3)ccc2c1
InChIInChI=1S/C29H27NO3.C28H27NO4/c30-20-25-14-16-26-18-24(13-15-27(26)19-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-17-32-29(31)28-21-33-28;1-2-27(30)32-17-7-5-3-4-6-8-21-9-12-23(13-10-21)28(31)33-26-16-15-24-18-22(20-29)11-14-25(24)19-26/h7-10,13-16,18-19,28H,1-6,17,21H2;2,9-16,18-19H,1,3-8,17H2
InChIKeyQSKYJJXOTQUHHV-UHFFFAOYSA-N
XLogP11.70
TPSA139.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.07
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate with MolForge

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Related Compounds

CID 157384358
CID 157384358
7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
CID 20607665
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
[1-[2-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate;[1-[2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate;[4-[1-[2-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carbonyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate;[1-[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate;[1-[2-[6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carboxylate;[1-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 158211855
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 132609380
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate?
The IUPAC name of 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate (CID 160506172) is 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate.
What is the SMILES notation for 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate?
The canonical SMILES for 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate is C=CC(=O)OCCCCCCCc1ccc(C(=O)Oc2ccc3cc(C#N)ccc3c2)cc1.N#Cc1ccc2cc(C#Cc3ccc(CCCCCCCOC(=O)C4CO4)cc3)ccc2c1.
What is the InChIKey of 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate?
The InChIKey is QSKYJJXOTQUHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3.C28H27NO4/c30-20-25-14-16-26-18-24(13-15-27(26)19-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-17-32-29(31)28-21-33-28;1-2-27(30)32-17-7-5-3-4-6-8-21-9-12-23(13-10-21)28(31)33-26-16-15-24-18-22(20-29)11-14-25(24)19-26/h7-10,13-16,18-19,28H,1-6,17,21H2;2,9-16,18-19H,1,3-8,17H2.
What are the key properties of 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate?
7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate has a molecular weight of 879.07 g/mol, XLogP of 11.70, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate is sourced from PubChem (CID 160506172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).