[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate

C37H32O10 — CID 59702743

IUPAC[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H32O10/c1-5-33(38)44-23-42-29-15-7-25(8-16-29)35(40)46-31-19-11-27(12-20-31)37(3,4)28-13-21-32(22-14-28)47-36(41)26-9-17-30(18-10-26)43-24-45-34(39)6-2/h5-22H,1-2,23-24H2,3-4H3
InChIKeySLJSPTPASQUWEF-UHFFFAOYSA-N
MW636.65 g/mol
LogP6.58
Rot. Bonds14

About [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate

[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 59702743) has the molecular formula C37H32O10 and a molecular weight of 636.65 g/mol. Its IUPAC name is [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID59702743
Molecular FormulaC37H32O10
Molecular Weight636.65 g/mol
Exact Mass636.20
IUPAC Name[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H32O10/c1-5-33(38)44-23-42-29-15-7-25(8-16-29)35(40)46-31-19-11-27(12-20-31)37(3,4)28-13-21-32(22-14-28)47-36(41)26-9-17-30(18-10-26)43-24-45-34(39)6-2/h5-22H,1-2,23-24H2,3-4H3
InChIKeySLJSPTPASQUWEF-UHFFFAOYSA-N
XLogP6.58
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
CID 58090351
[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118135056
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 59702743) is [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is SLJSPTPASQUWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O10/c1-5-33(38)44-23-42-29-15-7-25(8-16-29)35(40)46-31-19-11-27(12-20-31)37(3,4)28-13-21-32(22-14-28)47-36(41)26-9-17-30(18-10-26)43-24-45-34(39)6-2/h5-22H,1-2,23-24H2,3-4H3.
What are the key properties of [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 636.65 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59702743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).