[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate

C31H27NO6 — CID 58939391

IUPAC[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate
SMILESC=C(C)C(=O)OCCOCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C#N)cc3)cc2C)cc1
InChIInChI=1S/C31H27NO6/c1-22(2)30(33)37-19-17-35-16-18-36-28-13-11-27(12-14-28)31(34)38-29-15-10-25(20-23(29)3)7-4-24-5-8-26(21-32)9-6-24/h5-6,8-15,20H,1,16-19H2,2-3H3
InChIKeyCNDOIDKUDXIDTJ-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.00
Rot. Bonds10

About [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate

[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate (PubChem CID 58939391) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate
PubChem CID58939391
Molecular FormulaC31H27NO6
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC Name[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate
SMILESC=C(C)C(=O)OCCOCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C#N)cc3)cc2C)cc1
InChIInChI=1S/C31H27NO6/c1-22(2)30(33)37-19-17-35-16-18-36-28-13-11-27(12-14-28)31(34)38-29-15-10-25(20-23(29)3)7-4-24-5-8-26(21-32)9-6-24/h5-6,8-15,20H,1,16-19H2,2-3H3
InChIKeyCNDOIDKUDXIDTJ-UHFFFAOYSA-N
XLogP5.00
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid
CID 90870909
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 170546232
4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
CID 154625022
[2-methyl-4-[4-(2-prop-2-enoyloxyethoxymethoxy)benzoyl]oxyphenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoate
CID 137454184
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
CID 102068469
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate?
The IUPAC name of [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate (CID 58939391) is [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate.
What is the SMILES notation for [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate?
The canonical SMILES for [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate is C=C(C)C(=O)OCCOCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C#N)cc3)cc2C)cc1.
What is the InChIKey of [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate?
The InChIKey is CNDOIDKUDXIDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO6/c1-22(2)30(33)37-19-17-35-16-18-36-28-13-11-27(12-14-28)31(34)38-29-15-10-25(20-23(29)3)7-4-24-5-8-26(21-32)9-6-24/h5-6,8-15,20H,1,16-19H2,2-3H3.
What are the key properties of [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate?
[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate has a molecular weight of 509.56 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate is sourced from PubChem (CID 58939391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).