2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate

C47H38O4 — CID 118655192

IUPAC2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate
SMILESC=COc1ccc2cc(-c3cc(-c4ccc5cc(OCCOC(=O)C=C)ccc5c4)c4ccc5cc(C(C)(C)C)cc6ccc3c4c65)ccc2c1
InChIInChI=1S/C47H38O4/c1-6-44(48)51-21-20-50-39-17-13-30-23-34(11-9-32(30)27-39)43-28-42(33-10-8-31-26-38(49-7-2)16-12-29(31)22-33)40-18-14-35-24-37(47(3,4)5)25-36-15-19-41(43)46(40)45(35)36/h6-19,22-28H,1-2,20-21H2,3-5H3
InChIKeyYZXNGYNFNBNCIG-UHFFFAOYSA-N
MW666.82 g/mol
LogP12.15
Rot. Bonds9

About 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate

2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate (PubChem CID 118655192) has the molecular formula C47H38O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate
PubChem CID118655192
Molecular FormulaC47H38O4
Molecular Weight666.82 g/mol
Exact Mass666.28
IUPAC Name2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate
SMILESC=COc1ccc2cc(-c3cc(-c4ccc5cc(OCCOC(=O)C=C)ccc5c4)c4ccc5cc(C(C)(C)C)cc6ccc3c4c65)ccc2c1
InChIInChI=1S/C47H38O4/c1-6-44(48)51-21-20-50-39-17-13-30-23-34(11-9-32(30)27-39)43-28-42(33-10-8-31-26-38(49-7-2)16-12-29(31)22-33)40-18-14-35-24-37(47(3,4)5)25-36-15-19-41(43)46(40)45(35)36/h6-19,22-28H,1-2,20-21H2,3-5H3
InChIKeyYZXNGYNFNBNCIG-UHFFFAOYSA-N
XLogP12.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 118933517
2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
CID 118933520
2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
CID 169107836
5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 118655221
5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419475
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate
CID 118934477
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
2-[6-(2,11-dinaphthalen-2-ylbenzo[b]fluoren-11-yl)naphthalen-2-yl]oxyethyl prop-2-enoate
CID 144924149
5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 129056178
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate (CID 118655192) is 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate is C=COc1ccc2cc(-c3cc(-c4ccc5cc(OCCOC(=O)C=C)ccc5c4)c4ccc5cc(C(C)(C)C)cc6ccc3c4c65)ccc2c1.
What is the InChIKey of 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate?
The InChIKey is YZXNGYNFNBNCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38O4/c1-6-44(48)51-21-20-50-39-17-13-30-23-34(11-9-32(30)27-39)43-28-42(33-10-8-31-26-38(49-7-2)16-12-29(31)22-33)40-18-14-35-24-37(47(3,4)5)25-36-15-19-41(43)46(40)45(35)36/h6-19,22-28H,1-2,20-21H2,3-5H3.
What are the key properties of 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate?
2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate has a molecular weight of 666.82 g/mol, XLogP of 12.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 118655192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).