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

C29H26Cl2O5 — CID 4627839

IUPAC7-[(2,6-dichlorophenyl)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)oc2cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C29H26Cl2O5/c1-3-6-18-13-20-26(15-25(18)35-16-21-22(30)7-4-8-23(21)31)36-17(2)28(29(20)32)19-9-10-24-27(14-19)34-12-5-11-33-24/h4,7-10,13-15H,3,5-6,11-12,16H2,1-2H3
InChIKeyNXUDBUKKPKVSDU-UHFFFAOYSA-N
MW525.43 g/mol
LogP7.77
Rot. Bonds6

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

7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one (PubChem CID 4627839) has the molecular formula C29H26Cl2O5 and a molecular weight of 525.43 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one.

Molecular Properties

Compound Name7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
PubChem CID4627839
Molecular FormulaC29H26Cl2O5
Molecular Weight525.43 g/mol
Exact Mass524.12
IUPAC Name7-[(2,6-dichlorophenyl)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)oc2cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C29H26Cl2O5/c1-3-6-18-13-20-26(15-25(18)35-16-21-22(30)7-4-8-23(21)31)36-17(2)28(29(20)32)19-9-10-24-27(14-19)34-12-5-11-33-24/h4,7-10,13-15H,3,5-6,11-12,16H2,1-2H3
InChIKeyNXUDBUKKPKVSDU-UHFFFAOYSA-N
XLogP7.77
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methylchromen-4-one
CID 4627344
7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4628319
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
CID 2024211
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
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 4629565
7-[(2-chlorophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propylchromen-4-one
CID 4627341
methyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propylchromen-7-yl]oxyacetate
CID 984041
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
CID 58913613
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 4630043
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 1307254

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one?
The IUPAC name of 7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one (CID 4627839) is 7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one.
What is the SMILES notation for 7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one?
The canonical SMILES for 7-[(2,6-dichlorophenyl)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)oc2cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one?
The InChIKey is NXUDBUKKPKVSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2O5/c1-3-6-18-13-20-26(15-25(18)35-16-21-22(30)7-4-8-23(21)31)36-17(2)28(29(20)32)19-9-10-24-27(14-19)34-12-5-11-33-24/h4,7-10,13-15H,3,5-6,11-12,16H2,1-2H3.
What are the key properties of 7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one?
7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one has a molecular weight of 525.43 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one is sourced from PubChem (CID 4627839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).