[2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate

C37H40O9 — CID 164841725

IUPAC[2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)c1ccc(/C=C/C(=O)c2ccc(C(COC(=O)C(=C)C)COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C37H40O9/c1-23(2)34(39)43-19-31(20-44-35(40)24(3)4)28-12-9-27(10-13-28)11-18-33(38)30-16-14-29(15-17-30)32(21-45-36(41)25(5)6)22-46-37(42)26(7)8/h9-18,31-32H,1,3,5,7,19-22H2,2,4,6,8H3/b18-11+
InChIKeyXEFUZNQGQNPESM-WOJGMQOQSA-N
MW628.72 g/mol
LogP6.23
Rot. Bonds17

About [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate

[2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (PubChem CID 164841725) has the molecular formula C37H40O9 and a molecular weight of 628.72 g/mol. Its IUPAC name is [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
PubChem CID164841725
Molecular FormulaC37H40O9
Molecular Weight628.72 g/mol
Exact Mass628.27
IUPAC Name[2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)c1ccc(/C=C/C(=O)c2ccc(C(COC(=O)C(=C)C)COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C37H40O9/c1-23(2)34(39)43-19-31(20-44-35(40)24(3)4)28-12-9-27(10-13-28)11-18-33(38)30-16-14-29(15-17-30)32(21-45-36(41)25(5)6)22-46-37(42)26(7)8/h9-18,31-32H,1,3,5,7,19-22H2,2,4,6,8H3/b18-11+
InChIKeyXEFUZNQGQNPESM-WOJGMQOQSA-N
XLogP6.23
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 70479424
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylprop-2-enoate;yttrium
CID 167370288
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154625004
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
(E)-3-(4-ethylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557392
[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 126548046
N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]acetamide
CID 91823894
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 157288768
(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 21040458
4-O-cyclohexyl 1-O-[2-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]ethyl] 2-methylidenebutanedioate
CID 154624814
(E)-1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 39440500

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (CID 164841725) is [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)c1ccc(/C=C/C(=O)c2ccc(C(COC(=O)C(=C)C)COC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The InChIKey is XEFUZNQGQNPESM-WOJGMQOQSA-N. The full InChI is InChI=1S/C37H40O9/c1-23(2)34(39)43-19-31(20-44-35(40)24(3)4)28-12-9-27(10-13-28)11-18-33(38)30-16-14-29(15-17-30)32(21-45-36(41)25(5)6)22-46-37(42)26(7)8/h9-18,31-32H,1,3,5,7,19-22H2,2,4,6,8H3/b18-11+.
What are the key properties of [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
[2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 628.72 g/mol, XLogP of 6.23, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(E)-3-[4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 164841725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).