(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol

C16H14Cl2O3 — CID 61081975

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol
SMILESOC(c1cccc(Cl)c1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H14Cl2O3/c17-11-4-1-3-10(7-11)16(19)12-8-14-15(9-13(12)18)21-6-2-5-20-14/h1,3-4,7-9,16,19H,2,5-6H2
InChIKeyLLDKAVIBNNSJEJ-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.24
Rot. Bonds2

About (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol (PubChem CID 61081975) has the molecular formula C16H14Cl2O3 and a molecular weight of 325.19 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol
PubChem CID61081975
Molecular FormulaC16H14Cl2O3
Molecular Weight325.19 g/mol
Exact Mass324.03
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol
SMILESOC(c1cccc(Cl)c1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H14Cl2O3/c17-11-4-1-3-10(7-11)16(19)12-8-14-15(9-13(12)18)21-6-2-5-20-14/h1,3-4,7-9,16,19H,2,5-6H2
InChIKeyLLDKAVIBNNSJEJ-UHFFFAOYSA-N
XLogP4.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 61080813
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanol
CID 82876026
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol
CID 61081382
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(furan-3-yl)methanol
CID 61081789
(5-bromothiophen-3-yl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 107964192
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
(3-chlorophenyl)-(2,6-dichlorophenyl)methanol
CID 63894270
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446
6-chloro-N-[1-(3-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674519
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chlorothiophen-2-yl)methanol
CID 62276704

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol (CID 61081975) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol is OC(c1cccc(Cl)c1)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol?
The InChIKey is LLDKAVIBNNSJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O3/c17-11-4-1-3-10(7-11)16(19)12-8-14-15(9-13(12)18)21-6-2-5-20-14/h1,3-4,7-9,16,19H,2,5-6H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol has a molecular weight of 325.19 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol is sourced from PubChem (CID 61081975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).