butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate

C19H25Cl2NO3 — CID 70505521

IUPACbutyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OCCCC)C(=O)OCCCC
InChIInChI=1S/C19H25Cl2NO3/c1-4-6-8-24-18(10-14(3)19(23)25-9-7-5-2)22-17-12-15(20)11-16(21)13-17/h11-13H,3-10H2,1-2H3/b22-18-
InChIKeyBWPDOWATYGTNBD-PYCFMQQDSA-N
MW386.32 g/mol
LogP6.13
Rot. Bonds10

About butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate

butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate (PubChem CID 70505521) has the molecular formula C19H25Cl2NO3 and a molecular weight of 386.32 g/mol. Its IUPAC name is butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate.

Molecular Properties

Compound Namebutyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate
PubChem CID70505521
Molecular FormulaC19H25Cl2NO3
Molecular Weight386.32 g/mol
Exact Mass385.12
IUPAC Namebutyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OCCCC)C(=O)OCCCC
InChIInChI=1S/C19H25Cl2NO3/c1-4-6-8-24-18(10-14(3)19(23)25-9-7-5-2)22-17-12-15(20)11-16(21)13-17/h11-13H,3-10H2,1-2H3/b22-18-
InChIKeyBWPDOWATYGTNBD-PYCFMQQDSA-N
XLogP6.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate?
The IUPAC name of butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate (CID 70505521) is butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate.
What is the SMILES notation for butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate?
The canonical SMILES for butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate is C=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OCCCC)C(=O)OCCCC.
What is the InChIKey of butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate?
The InChIKey is BWPDOWATYGTNBD-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H25Cl2NO3/c1-4-6-8-24-18(10-14(3)19(23)25-9-7-5-2)22-17-12-15(20)11-16(21)13-17/h11-13H,3-10H2,1-2H3/b22-18-.
What are the key properties of butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate?
butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate has a molecular weight of 386.32 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate is sourced from PubChem (CID 70505521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).