ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate

C44H46O13 — CID 144596343

IUPACethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c(OC)c3)cc2)cc1.CC
InChIInChI=1S/C42H40O13.C2H6/c1-4-38(43)51-26-8-6-24-49-32-15-10-29(11-16-32)40(45)53-34-19-21-35(22-20-34)54-42(47)31-14-23-36(37(28-31)48-3)55-41(46)30-12-17-33(18-13-30)50-25-7-9-27-52-39(44)5-2;1-2/h4-5,10-23,28H,1-2,6-9,24-27H2,3H3;1-2H3
InChIKeyLTFKEAWXVVAUHS-UHFFFAOYSA-N
MW782.84 g/mol
LogP8.16
Rot. Bonds21

About ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate (PubChem CID 144596343) has the molecular formula C44H46O13 and a molecular weight of 782.84 g/mol. Its IUPAC name is ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Nameethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
PubChem CID144596343
Molecular FormulaC44H46O13
Molecular Weight782.84 g/mol
Exact Mass782.29
IUPAC Nameethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c(OC)c3)cc2)cc1.CC
InChIInChI=1S/C42H40O13.C2H6/c1-4-38(43)51-26-8-6-24-49-32-15-10-29(11-16-32)40(45)53-34-19-21-35(22-20-34)54-42(47)31-14-23-36(37(28-31)48-3)55-41(46)30-12-17-33(18-13-30)50-25-7-9-27-52-39(44)5-2;1-2/h4-5,10-23,28H,1-2,6-9,24-27H2,3H3;1-2H3
InChIKeyLTFKEAWXVVAUHS-UHFFFAOYSA-N
XLogP8.16
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.84
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 90268492
[4-[4-chloro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979586
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The IUPAC name of ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate (CID 144596343) is ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate.
What is the SMILES notation for ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The canonical SMILES for ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c(OC)c3)cc2)cc1.CC.
What is the InChIKey of ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The InChIKey is LTFKEAWXVVAUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O13.C2H6/c1-4-38(43)51-26-8-6-24-49-32-15-10-29(11-16-32)40(45)53-34-19-21-35(22-20-34)54-42(47)31-14-23-36(37(28-31)48-3)55-41(46)30-12-17-33(18-13-30)50-25-7-9-27-52-39(44)5-2;1-2/h4-5,10-23,28H,1-2,6-9,24-27H2,3H3;1-2H3.
What are the key properties of ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate has a molecular weight of 782.84 g/mol, XLogP of 8.16, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 144596343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).