(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate

C15H11ClO4 — CID 2556848

IUPAC(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClO4/c16-12-4-1-10(2-5-12)8-18-15(17)11-3-6-13-14(7-11)20-9-19-13/h1-7H,8-9H2
InChIKeyFIJQUDCFCRLTED-UHFFFAOYSA-N
MW290.70 g/mol
LogP3.43
Rot. Bonds3

About (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate

(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 2556848) has the molecular formula C15H11ClO4 and a molecular weight of 290.70 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID2556848
Molecular FormulaC15H11ClO4
Molecular Weight290.70 g/mol
Exact Mass290.03
IUPAC Name(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClO4/c16-12-4-1-10(2-5-12)8-18-15(17)11-3-6-13-14(7-11)20-9-19-13/h1-7H,8-9H2
InChIKeyFIJQUDCFCRLTED-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(2,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3477429
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
CID 56528427
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate (CID 2556848) is (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate is O=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is FIJQUDCFCRLTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4/c16-12-4-1-10(2-5-12)8-18-15(17)11-3-6-13-14(7-11)20-9-19-13/h1-7H,8-9H2.
What are the key properties of (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate?
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 290.70 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).