(4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate

C26H25NO5 — CID 102267943

IUPAC(4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
SMILESCCC(C)OC(=O)c1ccc(OC(=O)c2ccc(/N=C/c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-4-18(2)31-25(28)21-9-15-24(16-10-21)32-26(29)20-7-11-22(12-8-20)27-17-19-5-13-23(30-3)14-6-19/h5-18H,4H2,1-3H3/b27-17+
InChIKeyKBABPBJBVBEYBV-WPWMEQJKSA-N
MW431.49 g/mol
LogP5.62
Rot. Bonds8

About (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate

(4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate (PubChem CID 102267943) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name(4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
PubChem CID102267943
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
SMILESCCC(C)OC(=O)c1ccc(OC(=O)c2ccc(/N=C/c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-4-18(2)31-25(28)21-9-15-24(16-10-21)32-26(29)20-7-11-22(12-8-20)27-17-19-5-13-23(30-3)14-6-19/h5-18H,4H2,1-3H3/b27-17+
InChIKeyKBABPBJBVBEYBV-WPWMEQJKSA-N
XLogP5.62
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.62
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

pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267928
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016503
(4-methoxyphenyl) 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305273
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
[4-[(Z)-hydroxyiminomethyl]phenyl] 4-methoxybenzoate
CID 5415416
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[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 (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate?
The IUPAC name of (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate (CID 102267943) is (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate is CCC(C)OC(=O)c1ccc(OC(=O)c2ccc(/N=C/c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate?
The InChIKey is KBABPBJBVBEYBV-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H25NO5/c1-4-18(2)31-25(28)21-9-15-24(16-10-21)32-26(29)20-7-11-22(12-8-20)27-17-19-5-13-23(30-3)14-6-19/h5-18H,4H2,1-3H3/b27-17+.
What are the key properties of (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate?
(4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate has a molecular weight of 431.49 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 102267943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).