4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate

C38H40O12 — CID 154625073

IUPAC4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(=C)CC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C38H40O12/c1-4-34(39)46-23-7-9-25-48-38(43)50-33-20-12-29(13-21-33)28-10-18-32(19-11-28)49-37(42)30-14-16-31(17-15-30)45-22-6-8-24-47-36(41)27(3)26-35(40)44-5-2/h4,10-21H,1,3,5-9,22-26H2,2H3
InChIKeyBTBYZXJYQDGHFN-UHFFFAOYSA-N
MW688.73 g/mol
LogP6.81
Rot. Bonds20

About 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate

4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate (PubChem CID 154625073) has the molecular formula C38H40O12 and a molecular weight of 688.73 g/mol. Its IUPAC name is 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
PubChem CID154625073
Molecular FormulaC38H40O12
Molecular Weight688.73 g/mol
Exact Mass688.25
IUPAC Name4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(=C)CC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C38H40O12/c1-4-34(39)46-23-7-9-25-48-38(43)50-33-20-12-29(13-21-33)28-10-18-32(19-11-28)49-37(42)30-14-16-31(17-15-30)45-22-6-8-24-47-36(41)27(3)26-35(40)44-5-2/h4,10-21H,1,3,5-9,22-26H2,2H3
InChIKeyBTBYZXJYQDGHFN-UHFFFAOYSA-N
XLogP6.81
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate with MolForge

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Related Compounds

4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926
4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate
CID 154625178
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
4-O-methyl 1-O-[3-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxycarbonyloxy)-9H-fluoren-2-yl]oxycarbonyl]phenoxy]propyl] 2-methylidenebutanedioate
CID 154625106
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409109
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate (CID 154625073) is 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate is C=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(=C)CC(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate?
The InChIKey is BTBYZXJYQDGHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O12/c1-4-34(39)46-23-7-9-25-48-38(43)50-33-20-12-29(13-21-33)28-10-18-32(19-11-28)49-37(42)30-14-16-31(17-15-30)45-22-6-8-24-47-36(41)27(3)26-35(40)44-5-2/h4,10-21H,1,3,5-9,22-26H2,2H3.
What are the key properties of 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate?
4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate has a molecular weight of 688.73 g/mol, XLogP of 6.81, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154625073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).