13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene

C20H13Br2ClO — CID 154926383

IUPAC13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
SMILESClc1ccc(C23Oc4ccc5ccccc5c4CC2C3(Br)Br)cc1
InChIInChI=1S/C20H13Br2ClO/c21-20(22)18-11-16-15-4-2-1-3-12(15)5-10-17(16)24-19(18,20)13-6-8-14(23)9-7-13/h1-10,18H,11H2
InChIKeyQFLQBWYRMUXYAZ-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.44
Rot. Bonds1

About 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene

13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene (PubChem CID 154926383) has the molecular formula C20H13Br2ClO and a molecular weight of 464.58 g/mol. Its IUPAC name is 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene.

Molecular Properties

Compound Name13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
PubChem CID154926383
Molecular FormulaC20H13Br2ClO
Molecular Weight464.58 g/mol
Exact Mass461.90
IUPAC Name13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
SMILESClc1ccc(C23Oc4ccc5ccccc5c4CC2C3(Br)Br)cc1
InChIInChI=1S/C20H13Br2ClO/c21-20(22)18-11-16-15-4-2-1-3-12(15)5-10-17(16)24-19(18,20)13-6-8-14(23)9-7-13/h1-10,18H,11H2
InChIKeyQFLQBWYRMUXYAZ-UHFFFAOYSA-N
XLogP6.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
CID 154926346
13,13-dichloro-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
CID 154926374
3-(4-chloroanilino)-1H-benzo[f]chromene-2-carbonitrile
CID 146048253
2-benzyl-1,2-dihydrobenzo[e][1]benzofuran
CID 13432982
(1R)-1,3-bis(4-chlorophenyl)-1-methylbenzo[f]chromene
CID 139079231
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
6-chloro-N-ethyl-N-naphthalen-1-ylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-3-amine
CID 70617062
3-(4-chlorophenyl)-3-(4-nitrophenyl)-1-phenylbenzo[f]chromene
CID 25136215
(4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 162647542
4-chloro-N-[2-(11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl)-2-oxoethyl]benzamide
CID 2766904
14-chloro-13,15-dioxa-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
CID 20820440
2-(2-bromobenzoyl)-1,2-dihydrobenzo[f]chromen-3-one
CID 42637494

Frequently Asked Questions

What is the IUPAC name of 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene?
The IUPAC name of 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene (CID 154926383) is 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene.
What is the SMILES notation for 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene?
The canonical SMILES for 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene is Clc1ccc(C23Oc4ccc5ccccc5c4CC2C3(Br)Br)cc1.
What is the InChIKey of 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene?
The InChIKey is QFLQBWYRMUXYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2ClO/c21-20(22)18-11-16-15-4-2-1-3-12(15)5-10-17(16)24-19(18,20)13-6-8-14(23)9-7-13/h1-10,18H,11H2.
What are the key properties of 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene?
13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene has a molecular weight of 464.58 g/mol, XLogP of 6.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 154926383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).