2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate

C27H26O4 — CID 129059868

IUPAC2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(-c2cccc(-c3ccc(OC(O)C(=C)C)cc3)c2)cc1
InChIInChI=1S/C27H26O4/c1-4-26(28)30-17-16-20-8-10-21(11-9-20)23-6-5-7-24(18-23)22-12-14-25(15-13-22)31-27(29)19(2)3/h4-15,18,27,29H,1-2,16-17H2,3H3
InChIKeyLWMXDZXYHSEYBQ-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.57
Rot. Bonds9

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

2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate (PubChem CID 129059868) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate
PubChem CID129059868
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(-c2cccc(-c3ccc(OC(O)C(=C)C)cc3)c2)cc1
InChIInChI=1S/C27H26O4/c1-4-26(28)30-17-16-20-8-10-21(11-9-20)23-6-5-7-24(18-23)22-12-14-25(15-13-22)31-27(29)19(2)3/h4-15,18,27,29H,1-2,16-17H2,3H3
InChIKeyLWMXDZXYHSEYBQ-UHFFFAOYSA-N
XLogP5.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
[4-[3-[3,5-bis(2-prop-2-enoyloxyethoxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118907751
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
[3-cyano-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] 4-(1-hydroxy-2-methylprop-2-enoxy)benzoate
CID 134548225
2-azulen-6-ylethyl acetate
CID 593065
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
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate (CID 129059868) is 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(-c2cccc(-c3ccc(OC(O)C(=C)C)cc3)c2)cc1.
What is the InChIKey of 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate?
The InChIKey is LWMXDZXYHSEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4/c1-4-26(28)30-17-16-20-8-10-21(11-9-20)23-6-5-7-24(18-23)22-12-14-25(15-13-22)31-27(29)19(2)3/h4-15,18,27,29H,1-2,16-17H2,3H3.
What are the key properties of 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate?
2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate has a molecular weight of 414.50 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 129059868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).