2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid

C36H38O11 — CID 67241258

IUPAC2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3c(C(=O)O)ccc(OCCCCOC(=O)C=C)c3C)cc2OC)cc1
InChIInChI=1S/C36H38O11/c1-5-32(37)45-21-9-7-19-43-27-14-11-25(12-15-27)36(41)47-30-17-13-26(23-31(30)42-4)34-24(3)29(18-16-28(34)35(39)40)44-20-8-10-22-46-33(38)6-2/h5-6,11-18,23H,1-2,7-10,19-22H2,3-4H3,(H,39,40)
InChIKeyBETXESLEZIXLGZ-UHFFFAOYSA-N
MW646.69 g/mol
LogP6.36
Rot. Bonds19

About 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid

2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid (PubChem CID 67241258) has the molecular formula C36H38O11 and a molecular weight of 646.69 g/mol. Its IUPAC name is 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid
PubChem CID67241258
Molecular FormulaC36H38O11
Molecular Weight646.69 g/mol
Exact Mass646.24
IUPAC Name2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3c(C(=O)O)ccc(OCCCCOC(=O)C=C)c3C)cc2OC)cc1
InChIInChI=1S/C36H38O11/c1-5-32(37)45-21-9-7-19-43-27-14-11-25(12-15-27)36(41)47-30-17-13-26(23-31(30)42-4)34-24(3)29(18-16-28(34)35(39)40)44-20-8-10-22-46-33(38)6-2/h5-6,11-18,23H,1-2,7-10,19-22H2,3-4H3,(H,39,40)
InChIKeyBETXESLEZIXLGZ-UHFFFAOYSA-N
XLogP6.36
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
[2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 167339410
[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 90300340
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 89253382
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid?
The IUPAC name of 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid (CID 67241258) is 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid.
What is the SMILES notation for 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid?
The canonical SMILES for 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3c(C(=O)O)ccc(OCCCCOC(=O)C=C)c3C)cc2OC)cc1.
What is the InChIKey of 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid?
The InChIKey is BETXESLEZIXLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O11/c1-5-32(37)45-21-9-7-19-43-27-14-11-25(12-15-27)36(41)47-30-17-13-26(23-31(30)42-4)34-24(3)29(18-16-28(34)35(39)40)44-20-8-10-22-46-33(38)6-2/h5-6,11-18,23H,1-2,7-10,19-22H2,3-4H3,(H,39,40).
What are the key properties of 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid?
2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid has a molecular weight of 646.69 g/mol, XLogP of 6.36, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid is sourced from PubChem (CID 67241258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).