[4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C40H38O12 — CID 155139368

IUPAC[4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)Oc1ccc(C#Cc2cc(OC(=O)C(=C)COC)c(-c3ccc(OC(=O)C(=C)COC)cc3)cc2OC(=O)C(=C)COC)cc1
InChIInChI=1S/C40H38O12/c1-25(21-45-5)37(41)49-32-15-10-29(11-16-32)9-12-31-19-36(52-40(44)28(4)24-48-8)34(20-35(31)51-39(43)27(3)23-47-7)30-13-17-33(18-14-30)50-38(42)26(2)22-46-6/h10-11,13-20H,1-4,21-24H2,5-8H3
InChIKeyMGTVDMJHRLOSOK-UHFFFAOYSA-N
MW710.73 g/mol
LogP5.19
Rot. Bonds17

About [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 155139368) has the molecular formula C40H38O12 and a molecular weight of 710.73 g/mol. Its IUPAC name is [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID155139368
Molecular FormulaC40H38O12
Molecular Weight710.73 g/mol
Exact Mass710.24
IUPAC Name[4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)Oc1ccc(C#Cc2cc(OC(=O)C(=C)COC)c(-c3ccc(OC(=O)C(=C)COC)cc3)cc2OC(=O)C(=C)COC)cc1
InChIInChI=1S/C40H38O12/c1-25(21-45-5)37(41)49-32-15-10-29(11-16-32)9-12-31-19-36(52-40(44)28(4)24-48-8)34(20-35(31)51-39(43)27(3)23-47-7)30-13-17-33(18-14-30)50-38(42)26(2)22-46-6/h10-11,13-20H,1-4,21-24H2,5-8H3
InChIKeyMGTVDMJHRLOSOK-UHFFFAOYSA-N
XLogP5.19
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[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-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605730
[(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139738
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
[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-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
[4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605929
[4-[2-[4-[3,5-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-[2-oxaldehydoyloxy-5-prop-2-enoyloxy-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] prop-2-enoate;[4-(2-oxopropanoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 158439180
[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-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605685
[4-[2-[5-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605749

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 155139368) is [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)Oc1ccc(C#Cc2cc(OC(=O)C(=C)COC)c(-c3ccc(OC(=O)C(=C)COC)cc3)cc2OC(=O)C(=C)COC)cc1.
What is the InChIKey of [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is MGTVDMJHRLOSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O12/c1-25(21-45-5)37(41)49-32-15-10-29(11-16-32)9-12-31-19-36(52-40(44)28(4)24-48-8)34(20-35(31)51-39(43)27(3)23-47-7)30-13-17-33(18-14-30)50-38(42)26(2)22-46-6/h10-11,13-20H,1-4,21-24H2,5-8H3.
What are the key properties of [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
[4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 710.73 g/mol, XLogP of 5.19, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 155139368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).