[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate

C48H58O11 — CID 59734899

IUPAC[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OCCCCCCOC(=O)C=C)c(OCCCCCCOC(=O)C=C)c3)cc2)cc1
InChIInChI=1S/C48H58O11/c1-4-45(49)56-34-16-10-7-13-31-53-41-25-21-39(22-26-41)40-23-27-42(28-24-40)59-48(52)30-20-38-19-29-43(54-32-14-8-11-17-35-57-46(50)5-2)44(37-38)55-33-15-9-12-18-36-58-47(51)6-3/h4-6,19-30,37H,1-3,7-18,31-36H2/b30-20+
InChIKeyBWBOMMYHFRFARW-TWKHWXDSSA-N
MW810.98 g/mol
LogP9.98
Rot. Bonds31

About [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate

[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate (PubChem CID 59734899) has the molecular formula C48H58O11 and a molecular weight of 810.98 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
PubChem CID59734899
Molecular FormulaC48H58O11
Molecular Weight810.98 g/mol
Exact Mass810.40
IUPAC Name[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OCCCCCCOC(=O)C=C)c(OCCCCCCOC(=O)C=C)c3)cc2)cc1
InChIInChI=1S/C48H58O11/c1-4-45(49)56-34-16-10-7-13-31-53-41-25-21-39(22-26-41)40-23-27-42(28-24-40)59-48(52)30-20-38-19-29-43(54-32-14-8-11-17-35-57-46(50)5-2)44(37-38)55-33-15-9-12-18-36-58-47(51)6-3/h4-6,19-30,37H,1-3,7-18,31-36H2/b30-20+
InChIKeyBWBOMMYHFRFARW-TWKHWXDSSA-N
XLogP9.98
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
CID 154624924
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
[4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444464
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
CID 20730935
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 148970419
(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate
CID 89384925
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate?
The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate (CID 59734899) is [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate?
The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OCCCCCCOC(=O)C=C)c(OCCCCCCOC(=O)C=C)c3)cc2)cc1.
What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate?
The InChIKey is BWBOMMYHFRFARW-TWKHWXDSSA-N. The full InChI is InChI=1S/C48H58O11/c1-4-45(49)56-34-16-10-7-13-31-53-41-25-21-39(22-26-41)40-23-27-42(28-24-40)59-48(52)30-20-38-19-29-43(54-32-14-8-11-17-35-57-46(50)5-2)44(37-38)55-33-15-9-12-18-36-58-47(51)6-3/h4-6,19-30,37H,1-3,7-18,31-36H2/b30-20+.
What are the key properties of [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate?
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate has a molecular weight of 810.98 g/mol, XLogP of 9.98, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 59734899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).