(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate

C20H15ClO4 — CID 18267753

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
SMILESO=C(Cc1cccc2ccccc12)OCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H15ClO4/c21-17-8-13(9-18-20(17)25-12-24-18)11-23-19(22)10-15-6-3-5-14-4-1-2-7-16(14)15/h1-9H,10-12H2
InChIKeyPIRSQTAIVNBORT-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.51
Rot. Bonds4

About (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate (PubChem CID 18267753) has the molecular formula C20H15ClO4 and a molecular weight of 354.79 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
PubChem CID18267753
Molecular FormulaC20H15ClO4
Molecular Weight354.79 g/mol
Exact Mass354.07
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
SMILESO=C(Cc1cccc2ccccc12)OCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H15ClO4/c21-17-8-13(9-18-20(17)25-12-24-18)11-23-19(22)10-15-6-3-5-14-4-1-2-7-16(14)15/h1-9H,10-12H2
InChIKeyPIRSQTAIVNBORT-UHFFFAOYSA-N
XLogP4.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 2-naphthalen-1-ylacetate
CID 165364396
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
CID 7603481
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 24557812
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
CID 55543141
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate
CID 7603501
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate
CID 71887951
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968
(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 28554247

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate (CID 18267753) is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate is O=C(Cc1cccc2ccccc12)OCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate?
The InChIKey is PIRSQTAIVNBORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO4/c21-17-8-13(9-18-20(17)25-12-24-18)11-23-19(22)10-15-6-3-5-14-4-1-2-7-16(14)15/h1-9H,10-12H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate has a molecular weight of 354.79 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate is sourced from PubChem (CID 18267753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).