2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate

C36H44O9 — CID 90367445

IUPAC2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate
SMILESC=C(C)C(=O)OC(C)(CCC)c1ccc(OC(C)OCCOC(=O)c2ccc3cc(OCC(=O)OC(C)(C)C)ccc3c2)cc1
InChIInChI=1S/C36H44O9/c1-9-18-36(8,45-33(38)24(2)3)29-13-16-30(17-14-29)43-25(4)40-19-20-41-34(39)28-11-10-27-22-31(15-12-26(27)21-28)42-23-32(37)44-35(5,6)7/h10-17,21-22,25H,2,9,18-20,23H2,1,3-8H3
InChIKeyOUBDMXOOTQBHFH-UHFFFAOYSA-N
MW620.74 g/mol
LogP7.29
Rot. Bonds15

About 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate

2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate (PubChem CID 90367445) has the molecular formula C36H44O9 and a molecular weight of 620.74 g/mol. Its IUPAC name is 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate
PubChem CID90367445
Molecular FormulaC36H44O9
Molecular Weight620.74 g/mol
Exact Mass620.30
IUPAC Name2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate
SMILESC=C(C)C(=O)OC(C)(CCC)c1ccc(OC(C)OCCOC(=O)c2ccc3cc(OCC(=O)OC(C)(C)C)ccc3c2)cc1
InChIInChI=1S/C36H44O9/c1-9-18-36(8,45-33(38)24(2)3)29-13-16-30(17-14-29)43-25(4)40-19-20-41-34(39)28-11-10-27-22-31(15-12-26(27)21-28)42-23-32(37)44-35(5,6)7/h10-17,21-22,25H,2,9,18-20,23H2,1,3-8H3
InChIKeyOUBDMXOOTQBHFH-UHFFFAOYSA-N
XLogP7.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate
CID 15375049
tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate
CID 15375047
2-[1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 176740802
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301
2-[2-[1-[4-[bis[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 58876667
2-[1-(4-ethylphenoxy)ethoxy]ethyl 4-methoxybenzoate
CID 140648608
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
CID 162061271
[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate
CID 90369646
tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol
CID 87583156
(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate?
The IUPAC name of 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate (CID 90367445) is 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate.
What is the SMILES notation for 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate?
The canonical SMILES for 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate is C=C(C)C(=O)OC(C)(CCC)c1ccc(OC(C)OCCOC(=O)c2ccc3cc(OCC(=O)OC(C)(C)C)ccc3c2)cc1.
What is the InChIKey of 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate?
The InChIKey is OUBDMXOOTQBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O9/c1-9-18-36(8,45-33(38)24(2)3)29-13-16-30(17-14-29)43-25(4)40-19-20-41-34(39)28-11-10-27-22-31(15-12-26(27)21-28)42-23-32(37)44-35(5,6)7/h10-17,21-22,25H,2,9,18-20,23H2,1,3-8H3.
What are the key properties of 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate?
2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate has a molecular weight of 620.74 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 90367445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).