[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

C39H35FO10 — CID 118907455

IUPAC[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
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)CC)c(OC(=O)/C=C/c3ccc(OC(=O)C(=C)C)cc3F)cc2OC(=O)C(=C)CC)cc1
InChIInChI=1S/C39H35FO10/c1-9-24(7)38(44)49-32-21-34(48-35(41)18-14-27-13-17-29(19-31(27)40)47-37(43)23(5)6)33(50-39(45)25(8)10-2)20-30(32)26-11-15-28(16-12-26)46-36(42)22(3)4/h11-21H,3,5,7-10H2,1-2,4,6H3/b18-14+
InChIKeyVNDKSQBGVURDEQ-NBVRZTHBSA-N
MW682.70 g/mol
LogP7.82
Rot. Bonds14

About [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

[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 (PubChem CID 118907455) has the molecular formula C39H35FO10 and a molecular weight of 682.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118907455
Molecular FormulaC39H35FO10
Molecular Weight682.70 g/mol
Exact Mass682.22
IUPAC Name[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
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)CC)c(OC(=O)/C=C/c3ccc(OC(=O)C(=C)C)cc3F)cc2OC(=O)C(=C)CC)cc1
InChIInChI=1S/C39H35FO10/c1-9-24(7)38(44)49-32-21-34(48-35(41)18-14-27-13-17-29(19-31(27)40)47-37(43)23(5)6)33(50-39(45)25(8)10-2)20-30(32)26-11-15-28(16-12-26)46-36(42)22(3)4/h11-21H,3,5,7-10H2,1-2,4,6H3/b18-14+
InChIKeyVNDKSQBGVURDEQ-NBVRZTHBSA-N
XLogP7.82
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 57.82
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

[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
[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-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
[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
2-[4-[(E)-3-(3-fluoro-4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl]ethyl 2-methylprop-2-enoate;2-[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl]ethyl 2-methylprop-2-enoate;[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl] 2-methylprop-2-enoate;[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)prop-2-enoate;[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoate;[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate;[4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate;(4-prop-2-enoyloxyphenyl) (E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoate
CID 159763072
[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-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667989

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)CC)c(OC(=O)/C=C/c3ccc(OC(=O)C(=C)C)cc3F)cc2OC(=O)C(=C)CC)cc1.
What is the InChIKey of [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?
The InChIKey is VNDKSQBGVURDEQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C39H35FO10/c1-9-24(7)38(44)49-32-21-34(48-35(41)18-14-27-13-17-29(19-31(27)40)47-37(43)23(5)6)33(50-39(45)25(8)10-2)20-30(32)26-11-15-28(16-12-26)46-36(42)22(3)4/h11-21H,3,5,7-10H2,1-2,4,6H3/b18-14+.
What are the key properties of [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?
[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 has a molecular weight of 682.70 g/mol, XLogP of 7.82, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118907455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).