7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one

C29H27BrO5 — CID 4628319

IUPAC7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccc(Br)cc1
InChIInChI=1S/C29H27BrO5/c1-3-5-20-14-23-26(16-25(20)34-17-19-6-9-22(30)10-7-19)35-18(2)28(29(23)31)21-8-11-24-27(15-21)33-13-4-12-32-24/h6-11,14-16H,3-5,12-13,17H2,1-2H3
InChIKeyOXGSVRJNBRZMTM-UHFFFAOYSA-N
MW535.43 g/mol
LogP7.22
Rot. Bonds6

About 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one

7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one (PubChem CID 4628319) has the molecular formula C29H27BrO5 and a molecular weight of 535.43 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one.

Molecular Properties

Compound Name7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
PubChem CID4628319
Molecular FormulaC29H27BrO5
Molecular Weight535.43 g/mol
Exact Mass534.10
IUPAC Name7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccc(Br)cc1
InChIInChI=1S/C29H27BrO5/c1-3-5-20-14-23-26(16-25(20)34-17-19-6-9-22(30)10-7-19)35-18(2)28(29(23)31)21-8-11-24-27(15-21)33-13-4-12-32-24/h6-11,14-16H,3-5,12-13,17H2,1-2H3
InChIKeyOXGSVRJNBRZMTM-UHFFFAOYSA-N
XLogP7.22
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
CID 2024211
7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4627839
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 4630782
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2-methylchromen-4-one
CID 4628126
7-[(2-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methylchromen-4-one
CID 4627344
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
3-(4-bromophenyl)-7-methoxy-2-methyl-6-propylchromen-4-one
CID 4533343
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 4630043
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 4629565
methyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propylchromen-7-yl]oxyacetate
CID 984041
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 1307254
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid
CID 22303336

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one?
The IUPAC name of 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one (CID 4628319) is 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one.
What is the SMILES notation for 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one?
The canonical SMILES for 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one is CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCc1ccc(Br)cc1.
What is the InChIKey of 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one?
The InChIKey is OXGSVRJNBRZMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrO5/c1-3-5-20-14-23-26(16-25(20)34-17-19-6-9-22(30)10-7-19)35-18(2)28(29(23)31)21-8-11-24-27(15-21)33-13-4-12-32-24/h6-11,14-16H,3-5,12-13,17H2,1-2H3.
What are the key properties of 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one?
7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one has a molecular weight of 535.43 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one is sourced from PubChem (CID 4628319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).