(2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone

C18H18ClNO5 — CID 168595543

IUPAC(2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone
SMILESO=C(c1ccccc1Cl)c1cc2c(cc1NCC(O)CO)OCCO2
InChIInChI=1S/C18H18ClNO5/c19-14-4-2-1-3-12(14)18(23)13-7-16-17(25-6-5-24-16)8-15(13)20-9-11(22)10-21/h1-4,7-8,11,20-22H,5-6,9-10H2
InChIKeySIRPWNURBQQXNR-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.11
Rot. Bonds6

About (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone

(2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone (PubChem CID 168595543) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone
PubChem CID168595543
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name(2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone
SMILESO=C(c1ccccc1Cl)c1cc2c(cc1NCC(O)CO)OCCO2
InChIInChI=1S/C18H18ClNO5/c19-14-4-2-1-3-12(14)18(23)13-7-16-17(25-6-5-24-16)8-15(13)20-9-11(22)10-21/h1-4,7-8,11,20-22H,5-6,9-10H2
InChIKeySIRPWNURBQQXNR-UHFFFAOYSA-N
XLogP2.11
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,2-dimethylpropanamide
CID 5298871
2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide
CID 4010326
N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-phenoxyacetamide
CID 5303197
1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
CID 168640654
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096141
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dichlorophenyl)methanone
CID 7148513
2-(2-chloroanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61047739
5-chloro-2-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168597106
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone (CID 168595543) is (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone is O=C(c1ccccc1Cl)c1cc2c(cc1NCC(O)CO)OCCO2.
What is the InChIKey of (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone?
The InChIKey is SIRPWNURBQQXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c19-14-4-2-1-3-12(14)18(23)13-7-16-17(25-6-5-24-16)8-15(13)20-9-11(22)10-21/h1-4,7-8,11,20-22H,5-6,9-10H2.
What are the key properties of (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone?
(2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone has a molecular weight of 363.80 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone is sourced from PubChem (CID 168595543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).