[4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate

C40H41NO7 — CID 122377471

IUPAC[4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(-c3cnc(-c4ccc(OC(=O)c5ccc(OCCCC)c(C)c5)c(C)c4)o3)cc2)cc1C
InChIInChI=1S/C40H41NO7/c1-6-8-20-44-34-17-13-31(23-26(34)3)39(42)46-33-15-10-29(11-16-33)37-25-41-38(47-37)30-12-19-36(28(5)22-30)48-40(43)32-14-18-35(27(4)24-32)45-21-9-7-2/h10-19,22-25H,6-9,20-21H2,1-5H3
InChIKeyIMMGFCZMGTXXMX-UHFFFAOYSA-N
MW647.77 g/mol
LogP9.73
Rot. Bonds14

About [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate

[4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate (PubChem CID 122377471) has the molecular formula C40H41NO7 and a molecular weight of 647.77 g/mol. Its IUPAC name is [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate
PubChem CID122377471
Molecular FormulaC40H41NO7
Molecular Weight647.77 g/mol
Exact Mass647.29
IUPAC Name[4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(-c3cnc(-c4ccc(OC(=O)c5ccc(OCCCC)c(C)c5)c(C)c4)o3)cc2)cc1C
InChIInChI=1S/C40H41NO7/c1-6-8-20-44-34-17-13-31(23-26(34)3)39(42)46-33-15-10-29(11-16-33)37-25-41-38(47-37)30-12-19-36(28(5)22-30)48-40(43)32-14-18-35(27(4)24-32)45-21-9-7-2/h10-19,22-25H,6-9,20-21H2,1-5H3
InChIKeyIMMGFCZMGTXXMX-UHFFFAOYSA-N
XLogP9.73
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate
CID 102307242
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
CID 132521285
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate
CID 71651123
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate?
The IUPAC name of [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate (CID 122377471) is [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate.
What is the SMILES notation for [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate?
The canonical SMILES for [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate is CCCCOc1ccc(C(=O)Oc2ccc(-c3cnc(-c4ccc(OC(=O)c5ccc(OCCCC)c(C)c5)c(C)c4)o3)cc2)cc1C.
What is the InChIKey of [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate?
The InChIKey is IMMGFCZMGTXXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41NO7/c1-6-8-20-44-34-17-13-31(23-26(34)3)39(42)46-33-15-10-29(11-16-33)37-25-41-38(47-37)30-12-19-36(28(5)22-30)48-40(43)32-14-18-35(27(4)24-32)45-21-9-7-2/h10-19,22-25H,6-9,20-21H2,1-5H3.
What are the key properties of [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate?
[4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate has a molecular weight of 647.77 g/mol, XLogP of 9.73, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate is sourced from PubChem (CID 122377471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).