[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate

C34H32O9 — CID 129281761

IUPAC[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)OCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C(=C)C)cc3)cc2C)cc1
InChIInChI=1S/C34H32O9/c1-22(2)32(36)40-20-6-19-39-27-12-7-25(8-13-27)9-18-31(35)43-30-17-16-29(21-24(30)5)42-34(38)26-10-14-28(15-11-26)41-33(37)23(3)4/h7-18,21H,1,3,6,19-20H2,2,4-5H3/b18-9+
InChIKeyLVPKDDXSGCSJAJ-GIJQJNRQSA-N
MW584.62 g/mol
LogP6.20
Rot. Bonds13

About [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate

[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 129281761) has the molecular formula C34H32O9 and a molecular weight of 584.62 g/mol. Its IUPAC name is [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
PubChem CID129281761
Molecular FormulaC34H32O9
Molecular Weight584.62 g/mol
Exact Mass584.20
IUPAC Name[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)OCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C(=C)C)cc3)cc2C)cc1
InChIInChI=1S/C34H32O9/c1-22(2)32(36)40-20-6-19-39-27-12-7-25(8-13-27)9-18-31(35)43-30-17-16-29(21-24(30)5)42-34(38)26-10-14-28(15-11-26)41-33(37)23(3)4/h7-18,21H,1,3,6,19-20H2,2,4-5H3/b18-9+
InChIKeyLVPKDDXSGCSJAJ-GIJQJNRQSA-N
XLogP6.20
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
CID 154620091
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
[3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 148716568
[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid
CID 160765061
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 167105695
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 161234150
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate (CID 129281761) is [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)OCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C(=C)C)cc3)cc2C)cc1.
What is the InChIKey of [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is LVPKDDXSGCSJAJ-GIJQJNRQSA-N. The full InChI is InChI=1S/C34H32O9/c1-22(2)32(36)40-20-6-19-39-27-12-7-25(8-13-27)9-18-31(35)43-30-17-16-29(21-24(30)5)42-34(38)26-10-14-28(15-11-26)41-33(37)23(3)4/h7-18,21H,1,3,6,19-20H2,2,4-5H3/b18-9+.
What are the key properties of [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 584.62 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 129281761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).