methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate

C13H13ClO3 — CID 132502453

IUPACmethyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CC=COC1
InChIInChI=1S/C13H13ClO3/c1-16-12(15)13(7-2-8-17-9-13)10-3-5-11(14)6-4-10/h2-6,8H,7,9H2,1H3
InChIKeyLGHOJXXZPALYJB-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.68
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate

methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate (PubChem CID 132502453) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate
PubChem CID132502453
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Namemethyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CC=COC1
InChIInChI=1S/C13H13ClO3/c1-16-12(15)13(7-2-8-17-9-13)10-3-5-11(14)6-4-10/h2-6,8H,7,9H2,1H3
InChIKeyLGHOJXXZPALYJB-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-phenyl-2,4-dihydropyran-3-carboxylate
CID 132502449
methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842803
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
CID 116873513
methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate
CID 19090689
methyl 1-(4-fluoro-3-methoxyphenyl)cyclopent-3-ene-1-carboxylate
CID 57280044
methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate
CID 135018842
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
CID 11673153
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
fluoro 4-(4-chlorophenyl)piperidine-4-carboxylate
CID 143493859
N-(4-chlorophenyl)-1-phenylcyclopent-3-ene-1-carboxamide
CID 155818871
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 137463944

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate (CID 132502453) is methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate is COC(=O)C1(c2ccc(Cl)cc2)CC=COC1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate?
The InChIKey is LGHOJXXZPALYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-16-12(15)13(7-2-8-17-9-13)10-3-5-11(14)6-4-10/h2-6,8H,7,9H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate?
methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate is sourced from PubChem (CID 132502453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).