(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate

C20H17ClO5 — CID 8748501

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCCCO2)C1=Cc2ccccc2OC1
InChIInChI=1S/C20H17ClO5/c21-16-8-13(9-18-19(16)24-7-3-6-23-18)11-26-20(22)15-10-14-4-1-2-5-17(14)25-12-15/h1-2,4-5,8-10H,3,6-7,11-12H2
InChIKeyDAFOYJJCJOYXOS-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.02
Rot. Bonds3

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate (PubChem CID 8748501) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
PubChem CID8748501
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCCCO2)C1=Cc2ccccc2OC1
InChIInChI=1S/C20H17ClO5/c21-16-8-13(9-18-19(16)24-7-3-6-23-18)11-26-20(22)15-10-14-4-1-2-5-17(14)25-12-15/h1-2,4-5,8-10H,3,6-7,11-12H2
InChIKeyDAFOYJJCJOYXOS-UHFFFAOYSA-N
XLogP4.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
(3-cyanophenyl)methyl 2H-chromene-3-carboxylate
CID 8746371
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoline-2-carboxylate
CID 9291598
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18226937
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate (CID 8748501) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate is O=C(OCc1cc(Cl)c2c(c1)OCCCO2)C1=Cc2ccccc2OC1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate?
The InChIKey is DAFOYJJCJOYXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c21-16-8-13(9-18-19(16)24-7-3-6-23-18)11-26-20(22)15-10-14-4-1-2-5-17(14)25-12-15/h1-2,4-5,8-10H,3,6-7,11-12H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate has a molecular weight of 372.80 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate is sourced from PubChem (CID 8748501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).