(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

C18H17ClO4 — CID 86944057

IUPAC(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESO=C(CCc1ccc2c(c1)OCCCO2)Oc1ccccc1Cl
InChIInChI=1S/C18H17ClO4/c19-14-4-1-2-5-15(14)23-18(20)9-7-13-6-8-16-17(12-13)22-11-3-10-21-16/h1-2,4-6,8,12H,3,7,9-11H2
InChIKeyUZKNUOVNJDDCTK-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.04
Rot. Bonds4

About (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (PubChem CID 86944057) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
PubChem CID86944057
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESO=C(CCc1ccc2c(c1)OCCCO2)Oc1ccccc1Cl
InChIInChI=1S/C18H17ClO4/c19-14-4-1-2-5-15(14)23-18(20)9-7-13-6-8-16-17(12-13)22-11-3-10-21-16/h1-2,4-6,8,12H,3,7,9-11H2
InChIKeyUZKNUOVNJDDCTK-UHFFFAOYSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.04
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-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944146
(2,3-dichlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 3580698
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944125
N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide
CID 86944256
2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723978
(2-chlorophenyl) 3-aminopropanoate
CID 82112337
N-[1-(4-chlorophenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944243

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The IUPAC name of (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (CID 86944057) is (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.
What is the SMILES notation for (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The canonical SMILES for (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is O=C(CCc1ccc2c(c1)OCCCO2)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The InChIKey is UZKNUOVNJDDCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c19-14-4-1-2-5-15(14)23-18(20)9-7-13-6-8-16-17(12-13)22-11-3-10-21-16/h1-2,4-6,8,12H,3,7,9-11H2.
What are the key properties of (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate has a molecular weight of 332.78 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is sourced from PubChem (CID 86944057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).