2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate

C46H38O8 — CID 123959344

IUPAC2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(Oc2cc(Oc3ccccc3)cc(-c3cc(Oc4ccc(CCOC(=O)C=C)cc4)ccc3Oc3ccccc3)c2)cc1
InChIInChI=1S/C46H38O8/c1-3-45(47)49-27-25-33-15-19-38(20-16-33)51-40-23-24-44(54-37-13-9-6-10-14-37)43(32-40)35-29-41(52-36-11-7-5-8-12-36)31-42(30-35)53-39-21-17-34(18-22-39)26-28-50-46(48)4-2/h3-24,29-32H,1-2,25-28H2
InChIKeyORQOFTZNJMKIRX-UHFFFAOYSA-N
MW718.80 g/mol
LogP11.07
Rot. Bonds17

About 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate

2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate (PubChem CID 123959344) has the molecular formula C46H38O8 and a molecular weight of 718.80 g/mol. Its IUPAC name is 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate
PubChem CID123959344
Molecular FormulaC46H38O8
Molecular Weight718.80 g/mol
Exact Mass718.26
IUPAC Name2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(Oc2cc(Oc3ccccc3)cc(-c3cc(Oc4ccc(CCOC(=O)C=C)cc4)ccc3Oc3ccccc3)c2)cc1
InChIInChI=1S/C46H38O8/c1-3-45(47)49-27-25-33-15-19-38(20-16-33)51-40-23-24-44(54-37-13-9-6-10-14-37)43(32-40)35-29-41(52-36-11-7-5-8-12-36)31-42(30-35)53-39-21-17-34(18-22-39)26-28-50-46(48)4-2/h3-24,29-32H,1-2,25-28H2
InChIKeyORQOFTZNJMKIRX-UHFFFAOYSA-N
XLogP11.07
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate with MolForge

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Related Compounds

2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate
CID 126571556
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
1-phenoxy-4-[3-[4-(2-prop-2-enoxyethyl)phenoxy]phenoxy]benzene
CID 134504728
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-[3-phenoxy-4-[2-phenoxy-9,10-bis(2-prop-2-enoyloxyethyl)anthracen-1-yl]oxy-10-(2-prop-2-enoyloxyethyl)anthracen-9-yl]ethyl prop-2-enoate
CID 138558587
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
2-[4-[9-[4-(2-prop-2-enoyloxyethyl)phenyl]fluoren-9-yl]phenyl]ethyl prop-2-enoate
CID 134346927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate (CID 123959344) is 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(Oc2cc(Oc3ccccc3)cc(-c3cc(Oc4ccc(CCOC(=O)C=C)cc4)ccc3Oc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate?
The InChIKey is ORQOFTZNJMKIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O8/c1-3-45(47)49-27-25-33-15-19-38(20-16-33)51-40-23-24-44(54-37-13-9-6-10-14-37)43(32-40)35-29-41(52-36-11-7-5-8-12-36)31-42(30-35)53-39-21-17-34(18-22-39)26-28-50-46(48)4-2/h3-24,29-32H,1-2,25-28H2.
What are the key properties of 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate?
2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate has a molecular weight of 718.80 g/mol, XLogP of 11.07, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 123959344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).