[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C31H30O7 — CID 147778391

IUPAC[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)COC)cc3)c(O/C=C\C)c2)cc1
InChIInChI=1S/C31H30O7/c1-6-17-36-29-18-25(23-7-12-26(13-8-23)37-30(32)21(2)19-34-4)11-16-28(29)24-9-14-27(15-10-24)38-31(33)22(3)20-35-5/h6-18H,2-3,19-20H2,1,4-5H3/b17-6-
InChIKeyHHHGUEKJVAHRGO-FMQZQXMHSA-N
MW514.57 g/mol
LogP6.15
Rot. Bonds12

About [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 147778391) has the molecular formula C31H30O7 and a molecular weight of 514.57 g/mol. Its IUPAC name is [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID147778391
Molecular FormulaC31H30O7
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)COC)cc3)c(O/C=C\C)c2)cc1
InChIInChI=1S/C31H30O7/c1-6-17-36-29-18-25(23-7-12-26(13-8-23)37-30(32)21(2)19-34-4)11-16-28(29)24-9-14-27(15-10-24)38-31(33)22(3)20-35-5/h6-18H,2-3,19-20H2,1,4-5H3/b17-6-
InChIKeyHHHGUEKJVAHRGO-FMQZQXMHSA-N
XLogP6.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
[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
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[(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-[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
[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
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 147778391) is [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)COC)cc3)c(O/C=C\C)c2)cc1.
What is the InChIKey of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is HHHGUEKJVAHRGO-FMQZQXMHSA-N. The full InChI is InChI=1S/C31H30O7/c1-6-17-36-29-18-25(23-7-12-26(13-8-23)37-30(32)21(2)19-34-4)11-16-28(29)24-9-14-27(15-10-24)38-31(33)22(3)20-35-5/h6-18H,2-3,19-20H2,1,4-5H3/b17-6-.
What are the key properties of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 514.57 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 147778391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).