8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

C20H15BrO7 — CID 44593019

IUPAC8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESCOc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(Br)c1OC
InChIInChI=1S/C20H15BrO7/c1-23-15-4-9(3-11(21)19(15)24-2)17-10-5-13-14(27-8-26-13)6-12(10)28-16-7-25-20(22)18(16)17/h3-6,17H,7-8H2,1-2H3
InChIKeyWTUIFFXUOLBGHP-UHFFFAOYSA-N
MW447.24 g/mol
LogP3.53
Rot. Bonds3

About 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (PubChem CID 44593019) has the molecular formula C20H15BrO7 and a molecular weight of 447.24 g/mol. Its IUPAC name is 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.

Molecular Properties

Compound Name8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID44593019
Molecular FormulaC20H15BrO7
Molecular Weight447.24 g/mol
Exact Mass446.00
IUPAC Name8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESCOc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(Br)c1OC
InChIInChI=1S/C20H15BrO7/c1-23-15-4-9(3-11(21)19(15)24-2)17-10-5-13-14(27-8-26-13)6-12(10)28-16-7-25-20(22)18(16)17/h3-6,17H,7-8H2,1-2H3
InChIKeyWTUIFFXUOLBGHP-UHFFFAOYSA-N
XLogP3.53
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one with MolForge

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Related Compounds

(8R)-8-(3-methoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 680082
8-(3-hydroxy-4,5-dimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593252
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
9-(3,5-dichlorophenyl)-6-methoxy-3,9-dihydrofuro[3,4-b]chromen-1-one
CID 44593023
6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;3-bromo-4,5-dimethoxybenzaldehyde;propanedinitrile
CID 158016187
9-(3-bromo-4,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1116006
[2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate
CID 166834491
8-(6,7-dimethoxy-1,3-benzodioxol-4-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 51138441
(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126125464
5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 162475835
8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 18549638
2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 138456098

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The IUPAC name of 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (CID 44593019) is 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.
What is the SMILES notation for 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The canonical SMILES for 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(Br)c1OC.
What is the InChIKey of 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The InChIKey is WTUIFFXUOLBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO7/c1-23-15-4-9(3-11(21)19(15)24-2)17-10-5-13-14(27-8-26-13)6-12(10)28-16-7-25-20(22)18(16)17/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one has a molecular weight of 447.24 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is sourced from PubChem (CID 44593019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).