1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one

About 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one

1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (PubChem CID 158378049) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one.

Molecular Properties

Compound Name	1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
PubChem CID	158378049
Molecular Formula	C26H26ClNO6
Molecular Weight	483.95 g/mol
Exact Mass	483.14
IUPAC Name	1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
SMILES	O=C(Cc1ccc(Oc2ccnc3cc(OCCCO)c4c(c23)OCCO4)cc1Cl)CC1CC1
InChI	InChI=1S/C26H26ClNO6/c27-20-14-19(5-4-17(20)13-18(30)12-16-2-3-16)34-22-6-7-28-21-15-23(31-9-1-8-29)25-26(24(21)22)33-11-10-32-25/h4-7,14-16,29H,1-3,8-13H2
InChIKey	VWWRPLWBIWXKTP-UHFFFAOYSA-N
XLogP	5.12
TPSA	87.11 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?

The IUPAC name of 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (CID 158378049) is 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one.

What is the SMILES notation for 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?

The canonical SMILES for 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(OCCCO)c4c(c23)OCCO4)cc1Cl)CC1CC1.

What is the InChIKey of 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?

The InChIKey is VWWRPLWBIWXKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6/c27-20-14-19(5-4-17(20)13-18(30)12-16-2-3-16)34-22-6-7-28-21-15-23(31-9-1-8-29)25-26(24(21)22)33-11-10-32-25/h4-7,14-16,29H,1-3,8-13H2.

What are the key properties of 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?

1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one has a molecular weight of 483.95 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 158378049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).