[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate

C37H31FO10 — CID 118975504

IUPAC[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)c(OC(=O)/C=C/c3ccc(OC(=O)C(=C)C)cc3F)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C37H31FO10/c1-20(2)34(40)44-26-13-9-24(10-14-26)28-18-31(48-37(43)23(7)8)32(19-30(28)47-36(42)22(5)6)46-33(39)16-12-25-11-15-27(17-29(25)38)45-35(41)21(3)4/h9-19H,1,3,5,7H2,2,4,6,8H3/b16-12+
InChIKeySUVLTBMVVOSRRM-FOWTUZBSSA-N
MW654.64 g/mol
LogP7.04
Rot. Bonds12

About [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118975504) has the molecular formula C37H31FO10 and a molecular weight of 654.64 g/mol. Its IUPAC name is [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118975504
Molecular FormulaC37H31FO10
Molecular Weight654.64 g/mol
Exact Mass654.19
IUPAC Name[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)c(OC(=O)/C=C/c3ccc(OC(=O)C(=C)C)cc3F)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C37H31FO10/c1-20(2)34(40)44-26-13-9-24(10-14-26)28-18-31(48-37(43)23(7)8)32(19-30(28)47-36(42)22(5)6)46-33(39)16-12-25-11-15-27(17-29(25)38)45-35(41)21(3)4/h9-19H,1,3,5,7H2,2,4,6,8H3/b16-12+
InChIKeySUVLTBMVVOSRRM-FOWTUZBSSA-N
XLogP7.04
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[5-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-4-(2-methylidenebutanoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylidenebutanoate
CID 118907455
[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate
CID 118907533
2-[4-[(E)-3-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenyl]ethyl 2-methylprop-2-enoate;2-[4-[(E)-3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenyl]ethyl 2-methylprop-2-enoate;2-[4-[(E)-3-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenyl]ethyl 2-methylprop-2-enoate;2-[4-[(E)-3-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenyl]ethyl 2-methylprop-2-enoate;2-[4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenyl]ethyl 2-methylprop-2-enoate
CID 160890145
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123579175
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
2-[2-fluoro-4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl]ethyl 2-methylprop-2-enoate;2-[3-fluoro-4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl]ethyl 2-methylprop-2-enoate;2-[2-fluoro-4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate;2-[3-fluoro-4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[2-fluoro-4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[3-fluoro-4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate;2-[2-fluoro-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxoprop-1-enyl]phenyl]ethyl 2-methylprop-2-enoate;2-[3-fluoro-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxoprop-1-enyl]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxoprop-1-enyl]phenyl]ethyl 2-methylprop-2-enoate
CID 159856973
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate (CID 118975504) is [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)c(OC(=O)/C=C/c3ccc(OC(=O)C(=C)C)cc3F)cc2OC(=O)C(=C)C)cc1.
What is the InChIKey of [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is SUVLTBMVVOSRRM-FOWTUZBSSA-N. The full InChI is InChI=1S/C37H31FO10/c1-20(2)34(40)44-26-13-9-24(10-14-26)28-18-31(48-37(43)23(7)8)32(19-30(28)47-36(42)22(5)6)46-33(39)16-12-25-11-15-27(17-29(25)38)45-35(41)21(3)4/h9-19H,1,3,5,7H2,2,4,6,8H3/b16-12+.
What are the key properties of [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 654.64 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118975504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).