2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate

C32H27NO4 — CID 58721274

IUPAC2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCOC(=O)C=C)nc3)c(C)c2)cc1
InChIInChI=1S/C32H27NO4/c1-4-31(34)36-20-18-26-8-6-25(7-9-26)10-11-27-12-15-29(24(3)22-27)16-13-28-14-17-30(33-23-28)19-21-37-32(35)5-2/h4-9,12,14-15,17,22-23H,1-2,18-21H2,3H3
InChIKeyRNYWIOYTMCFHGC-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.73
Rot. Bonds8

About 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate

2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate (PubChem CID 58721274) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
PubChem CID58721274
Molecular FormulaC32H27NO4
Molecular Weight489.57 g/mol
Exact Mass489.19
IUPAC Name2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCOC(=O)C=C)nc3)c(C)c2)cc1
InChIInChI=1S/C32H27NO4/c1-4-31(34)36-20-18-26-8-6-25(7-9-26)10-11-27-12-15-29(24(3)22-27)16-13-28-14-17-30(33-23-28)19-21-37-32(35)5-2/h4-9,12,14-15,17,22-23H,1-2,18-21H2,3H3
InChIKeyRNYWIOYTMCFHGC-UHFFFAOYSA-N
XLogP4.73
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173
2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 167346094
3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate
CID 90231768
2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate
CID 58721252
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 155460555
1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate
CID 158296764
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 163219429
4-[4-[2-[3-methyl-4-[[4-[2-[6-(4-prop-2-enoyloxybutylsulfanyl)naphthalen-2-yl]ethynyl]phenyl]methoxy]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346090
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate (CID 58721274) is 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCOC(=O)C=C)nc3)c(C)c2)cc1.
What is the InChIKey of 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate?
The InChIKey is RNYWIOYTMCFHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO4/c1-4-31(34)36-20-18-26-8-6-25(7-9-26)10-11-27-12-15-29(24(3)22-27)16-13-28-14-17-30(33-23-28)19-21-37-32(35)5-2/h4-9,12,14-15,17,22-23H,1-2,18-21H2,3H3.
What are the key properties of 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate?
2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate has a molecular weight of 489.57 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 58721274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).