(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate

C14H9ClO4 — CID 55861825

IUPAC(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1cccc2c1OCO2
InChIInChI=1S/C14H9ClO4/c15-9-4-6-10(7-5-9)19-14(16)11-2-1-3-12-13(11)18-8-17-12/h1-7H,8H2
InChIKeyAMVFTIVULMBRTQ-UHFFFAOYSA-N
MW276.68 g/mol
LogP3.29
Rot. Bonds2

About (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate

(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate (PubChem CID 55861825) has the molecular formula C14H9ClO4 and a molecular weight of 276.68 g/mol. Its IUPAC name is (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
PubChem CID55861825
Molecular FormulaC14H9ClO4
Molecular Weight276.68 g/mol
Exact Mass276.02
IUPAC Name(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1cccc2c1OCO2
InChIInChI=1S/C14H9ClO4/c15-9-4-6-10(7-5-9)19-14(16)11-2-1-3-12-13(11)18-8-17-12/h1-7H,8H2
InChIKeyAMVFTIVULMBRTQ-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55861432
N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55898097
[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
CID 54404719
1,3-benzodioxole-4-carboxylate
CID 6946476
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide
CID 55967091
N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide
CID 55902915
1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55837113
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60596820
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55966784

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate (CID 55861825) is (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate is O=C(Oc1ccc(Cl)cc1)c1cccc2c1OCO2.
What is the InChIKey of (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate?
The InChIKey is AMVFTIVULMBRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO4/c15-9-4-6-10(7-5-9)19-14(16)11-2-1-3-12-13(11)18-8-17-12/h1-7H,8H2.
What are the key properties of (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate?
(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate has a molecular weight of 276.68 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 55861825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).