(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H13ClO4 — CID 7920028

IUPAC(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(Oc1ccc(Cl)c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H13ClO4/c20-15-6-8-16(14-4-2-1-3-13(14)15)24-19(21)12-5-7-17-18(11-12)23-10-9-22-17/h1-8,11H,9-10H2
InChIKeyGEIJBOBUBWMJQC-UHFFFAOYSA-N
MW340.76 g/mol
LogP4.48
Rot. Bonds2

About (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate

(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7920028) has the molecular formula C19H13ClO4 and a molecular weight of 340.76 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7920028
Molecular FormulaC19H13ClO4
Molecular Weight340.76 g/mol
Exact Mass340.05
IUPAC Name(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(Oc1ccc(Cl)c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H13ClO4/c20-15-6-8-16(14-4-2-1-3-13(14)15)24-19(21)12-5-7-17-18(11-12)23-10-9-22-17/h1-8,11H,9-10H2
InChIKeyGEIJBOBUBWMJQC-UHFFFAOYSA-N
XLogP4.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 54.48
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

(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
CID 101451112
[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841856
(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55374508
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414
(4-chloronaphthalen-1-yl) pyridine-2-carboxylate
CID 18075291
(2,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3477429
(2-methoxyphenyl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 47160994
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate
CID 8012704
(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate
CID 2725721

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7920028) is (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(Oc1ccc(Cl)c2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is GEIJBOBUBWMJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO4/c20-15-6-8-16(14-4-2-1-3-13(14)15)24-19(21)12-5-7-17-18(11-12)23-10-9-22-17/h1-8,11H,9-10H2.
What are the key properties of (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 340.76 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7920028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).