pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate

C27H27NO5 — CID 102267928

IUPACpentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
SMILESCCCC(C)OC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-4-5-19(2)32-26(29)21-8-12-23(13-9-21)28-18-20-6-14-25(15-7-20)33-27(30)22-10-16-24(31-3)17-11-22/h6-19H,4-5H2,1-3H3/b28-18+
InChIKeyHHNFBMUBTGGHIC-MTDXEUNCSA-N
MW445.52 g/mol
LogP6.01
Rot. Bonds9

About pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate

pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate (PubChem CID 102267928) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate.

Molecular Properties

Compound Namepentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
PubChem CID102267928
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namepentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
SMILESCCCC(C)OC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-4-5-19(2)32-26(29)21-8-12-23(13-9-21)28-18-20-6-14-25(15-7-20)33-27(30)22-10-16-24(31-3)17-11-22/h6-19H,4-5H2,1-3H3/b28-18+
InChIKeyHHNFBMUBTGGHIC-MTDXEUNCSA-N
XLogP6.01
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102267943
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016503
(4-methoxyphenyl) 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305273
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate?
The IUPAC name of pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate (CID 102267928) is pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate.
What is the SMILES notation for pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate?
The canonical SMILES for pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate is CCCC(C)OC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate?
The InChIKey is HHNFBMUBTGGHIC-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H27NO5/c1-4-5-19(2)32-26(29)21-8-12-23(13-9-21)28-18-20-6-14-25(15-7-20)33-27(30)22-10-16-24(31-3)17-11-22/h6-19H,4-5H2,1-3H3/b28-18+.
What are the key properties of pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate?
pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate has a molecular weight of 445.52 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate is sourced from PubChem (CID 102267928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).