methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate

C25H27NO4 — CID 132555151

IUPACmethyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate
SMILESCCCC/N=c1\oc(-c2ccc(C(=O)OC)cc2)c(CCC(C)=O)c2ccccc12
InChIInChI=1S/C25H27NO4/c1-4-5-16-26-24-22-9-7-6-8-20(22)21(15-10-17(2)27)23(30-24)18-11-13-19(14-12-18)25(28)29-3/h6-9,11-14H,4-5,10,15-16H2,1-3H3/b26-24-
InChIKeyZGVOCGKLAXCPHK-LCUIJRPUSA-N
MW405.49 g/mol
LogP5.11
Rot. Bonds8

About methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate

methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate (PubChem CID 132555151) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate
PubChem CID132555151
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namemethyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate
SMILESCCCC/N=c1\oc(-c2ccc(C(=O)OC)cc2)c(CCC(C)=O)c2ccccc12
InChIInChI=1S/C25H27NO4/c1-4-5-16-26-24-22-9-7-6-8-20(22)21(15-10-17(2)27)23(30-24)18-11-13-19(14-12-18)25(28)29-3/h6-9,11-14H,4-5,10,15-16H2,1-3H3/b26-24-
InChIKeyZGVOCGKLAXCPHK-LCUIJRPUSA-N
XLogP5.11
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate?
The IUPAC name of methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate (CID 132555151) is methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate is CCCC/N=c1\oc(-c2ccc(C(=O)OC)cc2)c(CCC(C)=O)c2ccccc12.
What is the InChIKey of methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate?
The InChIKey is ZGVOCGKLAXCPHK-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H27NO4/c1-4-5-16-26-24-22-9-7-6-8-20(22)21(15-10-17(2)27)23(30-24)18-11-13-19(14-12-18)25(28)29-3/h6-9,11-14H,4-5,10,15-16H2,1-3H3/b26-24-.
What are the key properties of methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate?
methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate has a molecular weight of 405.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-butylimino-4-(3-oxobutyl)isochromen-3-yl]benzoate is sourced from PubChem (CID 132555151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).