methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate

C31H40O5 — CID 157445975

IUPACmethane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
SMILESC.C.C.C.C=CC(=O)OCOc1ccc(Cc2ccc(Cc3ccc(OC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C27H24O5.4CH4/c1-3-26(28)31-19-30-24-13-9-22(10-14-24)17-20-5-7-21(8-6-20)18-23-11-15-25(16-12-23)32-27(29)4-2;;;;/h3-16H,1-2,17-19H2;4*1H4
InChIKeyBSFMABRBXQRQPJ-UHFFFAOYSA-N
MW492.66 g/mol
LogP7.57
Rot. Bonds10

About methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate

methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate (PubChem CID 157445975) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate.

Molecular Properties

Compound Namemethane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
PubChem CID157445975
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Namemethane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
SMILESC.C.C.C.C=CC(=O)OCOc1ccc(Cc2ccc(Cc3ccc(OC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C27H24O5.4CH4/c1-3-26(28)31-19-30-24-13-9-22(10-14-24)17-20-5-7-21(8-6-20)18-23-11-15-25(16-12-23)32-27(29)4-2;;;;/h3-16H,1-2,17-19H2;4*1H4
InChIKeyBSFMABRBXQRQPJ-UHFFFAOYSA-N
XLogP7.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane
CID 158221580
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634

Frequently Asked Questions

What is the IUPAC name of methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate?
The IUPAC name of methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate (CID 157445975) is methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate.
What is the SMILES notation for methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate?
The canonical SMILES for methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate is C.C.C.C.C=CC(=O)OCOc1ccc(Cc2ccc(Cc3ccc(OC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate?
The InChIKey is BSFMABRBXQRQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O5.4CH4/c1-3-26(28)31-19-30-24-13-9-22(10-14-24)17-20-5-7-21(8-6-20)18-23-11-15-25(16-12-23)32-27(29)4-2;;;;/h3-16H,1-2,17-19H2;4*1H4.
What are the key properties of methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate?
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate has a molecular weight of 492.66 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 157445975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).