[3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate

C29H25NO6 — CID 134548225

IUPAC[3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc(OC(=O)c3ccc(OC(O)C(=C)C)cc3)cc2C#N)cc1
InChIInChI=1S/C29H25NO6/c1-4-27(31)34-24-12-6-20(7-13-24)5-8-21-9-16-26(17-23(21)18-30)36-29(33)22-10-14-25(15-11-22)35-28(32)19(2)3/h4,6-7,9-17,28,32H,1-2,5,8H2,3H3
InChIKeyMHGNCISYZCCKHW-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.93
Rot. Bonds10

About [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate

[3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate (PubChem CID 134548225) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate.

Molecular Properties

Compound Name[3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate
PubChem CID134548225
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name[3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc(OC(=O)c3ccc(OC(O)C(=C)C)cc3)cc2C#N)cc1
InChIInChI=1S/C29H25NO6/c1-4-27(31)34-24-12-6-20(7-13-24)5-8-21-9-16-26(17-23(21)18-30)36-29(33)22-10-14-25(15-11-22)35-28(32)19(2)3/h4,6-7,9-17,28,32H,1-2,5,8H2,3H3
InChIKeyMHGNCISYZCCKHW-UHFFFAOYSA-N
XLogP4.93
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate
CID 129059868
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793
[4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate
CID 121370026
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380
[4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309005
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
CID 70599863

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate?
The IUPAC name of [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate (CID 134548225) is [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate.
What is the SMILES notation for [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate?
The canonical SMILES for [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate is C=CC(=O)Oc1ccc(CCc2ccc(OC(=O)c3ccc(OC(O)C(=C)C)cc3)cc2C#N)cc1.
What is the InChIKey of [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate?
The InChIKey is MHGNCISYZCCKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-4-27(31)34-24-12-6-20(7-13-24)5-8-21-9-16-26(17-23(21)18-30)36-29(33)22-10-14-25(15-11-22)35-28(32)19(2)3/h4,6-7,9-17,28,32H,1-2,5,8H2,3H3.
What are the key properties of [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate?
[3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate has a molecular weight of 483.52 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate is sourced from PubChem (CID 134548225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).