[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate

C39H42O9 — CID 146668927

IUPAC[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)COC)cc3)cc2C2CCC(OC(=O)C(=C)CO)CC2)cc1
InChIInChI=1S/C39H42O9/c1-25(2)37(41)46-21-20-45-32-13-8-29(9-14-32)35-19-12-31(28-6-15-33(16-7-28)48-39(43)27(4)24-44-5)22-36(35)30-10-17-34(18-11-30)47-38(42)26(3)23-40/h6-9,12-16,19,22,30,34,40H,1,3-4,10-11,17-18,20-21,23-24H2,2,5H3
InChIKeyLXNRCWQPNDSKFT-UHFFFAOYSA-N
MW654.76 g/mol
LogP6.74
Rot. Bonds15

About [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate

[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146668927) has the molecular formula C39H42O9 and a molecular weight of 654.76 g/mol. Its IUPAC name is [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID146668927
Molecular FormulaC39H42O9
Molecular Weight654.76 g/mol
Exact Mass654.28
IUPAC Name[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)COC)cc3)cc2C2CCC(OC(=O)C(=C)CO)CC2)cc1
InChIInChI=1S/C39H42O9/c1-25(2)37(41)46-21-20-45-32-13-8-29(9-14-32)35-19-12-31(28-6-15-33(16-7-28)48-39(43)27(4)24-44-5)22-36(35)30-10-17-34(18-11-30)47-38(42)26(3)23-40/h6-9,12-16,19,22,30,34,40H,1,3-4,10-11,17-18,20-21,23-24H2,2,5H3
InChIKeyLXNRCWQPNDSKFT-UHFFFAOYSA-N
XLogP6.74
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668868
2-[4-[2-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668933
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]-3-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668979
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668957
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668879
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668110
4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 149008109
2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 155139350
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate
CID 146668869

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate (CID 146668927) is [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)COC)cc3)cc2C2CCC(OC(=O)C(=C)CO)CC2)cc1.
What is the InChIKey of [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is LXNRCWQPNDSKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O9/c1-25(2)37(41)46-21-20-45-32-13-8-29(9-14-32)35-19-12-31(28-6-15-33(16-7-28)48-39(43)27(4)24-44-5)22-36(35)30-10-17-34(18-11-30)47-38(42)26(3)23-40/h6-9,12-16,19,22,30,34,40H,1,3-4,10-11,17-18,20-21,23-24H2,2,5H3.
What are the key properties of [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate?
[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 654.76 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146668927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).