1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate

C31H28O8 — CID 155628433

IUPAC1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate
SMILESC=CC(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)C(C)OC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C31H28O8/c1-6-27(32)36-20(3)31(4,5)23-12-14-25(15-13-23)38-29(34)21-8-10-22(11-9-21)30(35)39-26-18-16-24(17-19-26)37-28(33)7-2/h6-20H,1-2H2,3-5H3
InChIKeyKTJCORRZXRRQDS-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.61
Rot. Bonds10

About 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate

1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate (PubChem CID 155628433) has the molecular formula C31H28O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate
PubChem CID155628433
Molecular FormulaC31H28O8
Molecular Weight528.56 g/mol
Exact Mass528.18
IUPAC Name1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate
SMILESC=CC(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)C(C)OC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C31H28O8/c1-6-27(32)36-20(3)31(4,5)23-12-14-25(15-13-23)38-29(34)21-8-10-22(11-9-21)30(35)39-26-18-16-24(17-19-26)37-28(33)7-2/h6-20H,1-2H2,3-5H3
InChIKeyKTJCORRZXRRQDS-UHFFFAOYSA-N
XLogP5.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethane;1-O-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]phenyl] 4-O-[4-(2-methylprop-2-enoyloxy)phenyl] benzene-1,4-dicarboxylate;bis([4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate);[2-methyl-2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl] 2-methylprop-2-enoate;[4-[4-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;[3-methyl-3-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]butan-2-yl] 2-methylprop-2-enoate;[2-methyl-2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl] 2-methylprop-2-enoate;[4-[4-[4-(2-methyl-1-prop-2-enoyloxypropan-2-yl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 158782465
1-O-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]phenyl] 4-O-[4-(2-methylprop-2-enoyloxy)phenyl] benzene-1,4-dicarboxylate
CID 155628390
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate
CID 67738289
1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141341856
[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 58981520
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate (CID 155628433) is 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate is C=CC(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)C(C)OC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate?
The InChIKey is KTJCORRZXRRQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O8/c1-6-27(32)36-20(3)31(4,5)23-12-14-25(15-13-23)38-29(34)21-8-10-22(11-9-21)30(35)39-26-18-16-24(17-19-26)37-28(33)7-2/h6-20H,1-2H2,3-5H3.
What are the key properties of 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate?
1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate has a molecular weight of 528.56 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 155628433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).