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

C20H18ClNO5 — CID 55383531

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H18ClNO5/c1-13(27-16-5-3-14(11-22)4-6-16)20(23)26-12-15-9-17(21)19-18(10-15)24-7-2-8-25-19/h3-6,9-10,13H,2,7-8,12H2,1H3
InChIKeyUCSZRPVNXOUOIB-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.88
Rot. Bonds5

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

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate (PubChem CID 55383531) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate
PubChem CID55383531
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H18ClNO5/c1-13(27-16-5-3-14(11-22)4-6-16)20(23)26-12-15-9-17(21)19-18(10-15)24-7-2-8-25-19/h3-6,9-10,13H,2,7-8,12H2,1H3
InChIKeyUCSZRPVNXOUOIB-UHFFFAOYSA-N
XLogP3.88
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-acetamido-3-methylbutanoate
CID 42929012
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 39861213
cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27610607
4-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715809
2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate (CID 55383531) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate is CC(Oc1ccc(C#N)cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate?
The InChIKey is UCSZRPVNXOUOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5/c1-13(27-16-5-3-14(11-22)4-6-16)20(23)26-12-15-9-17(21)19-18(10-15)24-7-2-8-25-19/h3-6,9-10,13H,2,7-8,12H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate has a molecular weight of 387.82 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 55383531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).