[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C31H28O8 — CID 155139427

IUPAC[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=CC(=O)Oc1cc(-c2ccc(OC(=O)C(=C)COC)cc2)ccc1-c1ccc(OC(=O)C(=C)COC)cc1
InChIInChI=1S/C31H28O8/c1-6-29(32)39-28-17-24(22-7-12-25(13-8-22)37-30(33)20(2)18-35-4)11-16-27(28)23-9-14-26(15-10-23)38-31(34)21(3)19-36-5/h6-17H,1-3,18-19H2,4-5H3
InChIKeyLBFKICSCOALNMF-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.33
Rot. Bonds12

About [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 155139427) has the molecular formula C31H28O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID155139427
Molecular FormulaC31H28O8
Molecular Weight528.56 g/mol
Exact Mass528.18
IUPAC Name[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=CC(=O)Oc1cc(-c2ccc(OC(=O)C(=C)COC)cc2)ccc1-c1ccc(OC(=O)C(=C)COC)cc1
InChIInChI=1S/C31H28O8/c1-6-29(32)39-28-17-24(22-7-12-25(13-8-22)37-30(33)20(2)18-35-4)11-16-27(28)23-9-14-26(15-10-23)38-31(34)21(3)19-36-5/h6-17H,1-3,18-19H2,4-5H3
InChIKeyLBFKICSCOALNMF-UHFFFAOYSA-N
XLogP5.33
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 147778391
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142
[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 148814539
[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669112
ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
CID 144772034
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
[4-(4-methylphenyl)-3-prop-2-enoyloxyphenyl] 2-methylprop-2-enoate
CID 141316940
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605590
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[4-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 155139427) is [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=CC(=O)Oc1cc(-c2ccc(OC(=O)C(=C)COC)cc2)ccc1-c1ccc(OC(=O)C(=C)COC)cc1.
What is the InChIKey of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is LBFKICSCOALNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O8/c1-6-29(32)39-28-17-24(22-7-12-25(13-8-22)37-30(33)20(2)18-35-4)11-16-27(28)23-9-14-26(15-10-23)38-31(34)21(3)19-36-5/h6-17H,1-3,18-19H2,4-5H3.
What are the key properties of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 528.56 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 155139427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).