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

C33H32O8 — CID 155628390

IUPAC1-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
SMILESC=C(C)C(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)C(C)OC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C33H32O8/c1-20(2)29(34)38-22(5)33(6,7)25-12-14-26(15-13-25)40-31(36)23-8-10-24(11-9-23)32(37)41-28-18-16-27(17-19-28)39-30(35)21(3)4/h8-19,22H,1,3H2,2,4-7H3
InChIKeyPZCANGRWPZJTAY-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.39
Rot. Bonds10

About 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

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 (PubChem CID 155628390) has the molecular formula C33H32O8 and a molecular weight of 556.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155628390
Molecular FormulaC33H32O8
Molecular Weight556.61 g/mol
Exact Mass556.21
IUPAC Name1-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
SMILESC=C(C)C(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)C(C)OC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C33H32O8/c1-20(2)29(34)38-22(5)33(6,7)25-12-14-26(15-13-25)40-31(36)23-8-10-24(11-9-23)32(37)41-28-18-16-27(17-19-28)39-30(35)21(3)4/h8-19,22H,1,3H2,2,4-7H3
InChIKeyPZCANGRWPZJTAY-UHFFFAOYSA-N
XLogP6.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.39
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'}

Analyze 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 with MolForge

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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-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate
CID 155628433
[4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219844
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 68830864
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 156522744
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 70129293
[4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 159160095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)C(C)OC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is PZCANGRWPZJTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O8/c1-20(2)29(34)38-22(5)33(6,7)25-12-14-26(15-13-25)40-31(36)23-8-10-24(11-9-23)32(37)41-28-18-16-27(17-19-28)39-30(35)21(3)4/h8-19,22H,1,3H2,2,4-7H3.
What are the key properties of 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?
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 has a molecular weight of 556.61 g/mol, XLogP of 6.39, 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-(2-methylprop-2-enoyloxy)butan-2-yl]phenyl] 4-O-[4-(2-methylprop-2-enoyloxy)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 155628390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).