4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate

C16H16Cl2O4 — CID 163274373

IUPAC4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1(c2cc(Cl)cc(Cl)c2)CCC1)C(=O)OC
InChIInChI=1S/C16H16Cl2O4/c1-10(15(20)21-2)6-14(19)22-16(4-3-5-16)11-7-12(17)9-13(18)8-11/h7-9H,1,3-6H2,2H3
InChIKeyARVZJCUBPRQRGW-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.04
Rot. Bonds5

About 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate

4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate (PubChem CID 163274373) has the molecular formula C16H16Cl2O4 and a molecular weight of 343.21 g/mol. Its IUPAC name is 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate
PubChem CID163274373
Molecular FormulaC16H16Cl2O4
Molecular Weight343.21 g/mol
Exact Mass342.04
IUPAC Name4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1(c2cc(Cl)cc(Cl)c2)CCC1)C(=O)OC
InChIInChI=1S/C16H16Cl2O4/c1-10(15(20)21-2)6-14(19)22-16(4-3-5-16)11-7-12(17)9-13(18)8-11/h7-9H,1,3-6H2,2H3
InChIKeyARVZJCUBPRQRGW-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate (CID 163274373) is 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate is C=C(CC(=O)OC1(c2cc(Cl)cc(Cl)c2)CCC1)C(=O)OC.
What is the InChIKey of 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate?
The InChIKey is ARVZJCUBPRQRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O4/c1-10(15(20)21-2)6-14(19)22-16(4-3-5-16)11-7-12(17)9-13(18)8-11/h7-9H,1,3-6H2,2H3.
What are the key properties of 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate?
4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate has a molecular weight of 343.21 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 163274373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).