[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

C53H62O14 — CID 157156197

IUPAC[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
SMILESC=CC(=O)OCCOc1ccc(OC(=O)c2ccc(OCC3(CC)COC3)cc2)cc1.C=CC(=O)OCCOc1ccc(OC(=O)c2ccc(OCCCCOCC3(CC)CCC3)cc2)cc1
InChIInChI=1S/C29H36O7.C24H26O7/c1-3-27(30)35-21-20-34-25-12-14-26(15-13-25)36-28(31)23-8-10-24(11-9-23)33-19-6-5-18-32-22-29(4-2)16-7-17-29;1-3-22(25)29-14-13-28-19-9-11-21(12-10-19)31-23(26)18-5-7-20(8-6-18)30-17-24(4-2)15-27-16-24/h3,8-15H,1,4-7,16-22H2,2H3;3,5-12H,1,4,13-17H2,2H3
InChIKeyALVJHAGABYYKJM-UHFFFAOYSA-N
MW923.06 g/mol
LogP9.59
Rot. Bonds27

About [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (PubChem CID 157156197) has the molecular formula C53H62O14 and a molecular weight of 923.06 g/mol. Its IUPAC name is [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
PubChem CID157156197
Molecular FormulaC53H62O14
Molecular Weight923.06 g/mol
Exact Mass922.41
IUPAC Name[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
SMILESC=CC(=O)OCCOc1ccc(OC(=O)c2ccc(OCC3(CC)COC3)cc2)cc1.C=CC(=O)OCCOc1ccc(OC(=O)c2ccc(OCCCCOCC3(CC)CCC3)cc2)cc1
InChIInChI=1S/C29H36O7.C24H26O7/c1-3-27(30)35-21-20-34-25-12-14-26(15-13-25)36-28(31)23-8-10-24(11-9-23)33-19-6-5-18-32-22-29(4-2)16-7-17-29;1-3-22(25)29-14-13-28-19-9-11-21(12-10-19)31-23(26)18-5-7-20(8-6-18)30-17-24(4-2)15-27-16-24/h3,8-15H,1,4-7,16-22H2,2H3;3,5-12H,1,4,13-17H2,2H3
InChIKeyALVJHAGABYYKJM-UHFFFAOYSA-N
XLogP9.59
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.06
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59741740
2-[4-[2-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]acetyl]oxyphenoxy]ethyl prop-2-enoate
CID 58922054
[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59702738
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240
[4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate
CID 159775497
[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 59762740
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 158623738
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89417628

Frequently Asked Questions

What is the IUPAC name of [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The IUPAC name of [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (CID 157156197) is [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.
What is the SMILES notation for [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The canonical SMILES for [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is C=CC(=O)OCCOc1ccc(OC(=O)c2ccc(OCC3(CC)COC3)cc2)cc1.C=CC(=O)OCCOc1ccc(OC(=O)c2ccc(OCCCCOCC3(CC)CCC3)cc2)cc1.
What is the InChIKey of [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The InChIKey is ALVJHAGABYYKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O7.C24H26O7/c1-3-27(30)35-21-20-34-25-12-14-26(15-13-25)36-28(31)23-8-10-24(11-9-23)33-19-6-5-18-32-22-29(4-2)16-7-17-29;1-3-22(25)29-14-13-28-19-9-11-21(12-10-19)31-23(26)18-5-7-20(8-6-18)30-17-24(4-2)15-27-16-24/h3,8-15H,1,4-7,16-22H2,2H3;3,5-12H,1,4,13-17H2,2H3.
What are the key properties of [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate has a molecular weight of 923.06 g/mol, XLogP of 9.59, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is sourced from PubChem (CID 157156197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).