2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid

C14H17ClO6 — CID 103378041

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid
SMILESO=C(O)C(OCCCO)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H17ClO6/c15-10-7-9(12(14(17)18)20-4-1-3-16)8-11-13(10)21-6-2-5-19-11/h7-8,12,16H,1-6H2,(H,17,18)
InChIKeyPWQQCTCIWAKEIP-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.03
Rot. Bonds6

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid (PubChem CID 103378041) has the molecular formula C14H17ClO6 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid
PubChem CID103378041
Molecular FormulaC14H17ClO6
Molecular Weight316.74 g/mol
Exact Mass316.07
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid
SMILESO=C(O)C(OCCCO)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H17ClO6/c15-10-7-9(12(14(17)18)20-4-1-3-16)8-11-13(10)21-6-2-5-19-11/h7-8,12,16H,1-6H2,(H,17,18)
InChIKeyPWQQCTCIWAKEIP-UHFFFAOYSA-N
XLogP2.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol
CID 103377291
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
CID 63702927
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
CID 43754101
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyacetonitrile
CID 66071932
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
CID 64528758
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid (CID 103378041) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid is O=C(O)C(OCCCO)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid?
The InChIKey is PWQQCTCIWAKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO6/c15-10-7-9(12(14(17)18)20-4-1-3-16)8-11-13(10)21-6-2-5-19-11/h7-8,12,16H,1-6H2,(H,17,18).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid has a molecular weight of 316.74 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid is sourced from PubChem (CID 103378041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).