14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one

C20H13BrO3 — CID 1299730

IUPAC14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
SMILESO=c1oc2cc3occ(-c4ccc(Br)cc4)c3cc2c2c1CCC2
InChIInChI=1S/C20H13BrO3/c21-12-6-4-11(5-7-12)17-10-23-18-9-19-15(8-16(17)18)13-2-1-3-14(13)20(22)24-19/h4-10H,1-3H2
InChIKeyYKDNAISXUYUVDE-UHFFFAOYSA-N
MW381.23 g/mol
LogP5.46
Rot. Bonds1

About 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one

14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one (PubChem CID 1299730) has the molecular formula C20H13BrO3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one.

Molecular Properties

Compound Name14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
PubChem CID1299730
Molecular FormulaC20H13BrO3
Molecular Weight381.23 g/mol
Exact Mass380.00
IUPAC Name14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
SMILESO=c1oc2cc3occ(-c4ccc(Br)cc4)c3cc2c2c1CCC2
InChIInChI=1S/C20H13BrO3/c21-12-6-4-11(5-7-12)17-10-23-18-9-19-15(8-16(17)18)13-2-1-3-14(13)20(22)24-19/h4-10H,1-3H2
InChIKeyYKDNAISXUYUVDE-UHFFFAOYSA-N
XLogP5.46
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.23
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one?
The IUPAC name of 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one (CID 1299730) is 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one.
What is the SMILES notation for 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one?
The canonical SMILES for 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one is O=c1oc2cc3occ(-c4ccc(Br)cc4)c3cc2c2c1CCC2.
What is the InChIKey of 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one?
The InChIKey is YKDNAISXUYUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO3/c21-12-6-4-11(5-7-12)17-10-23-18-9-19-15(8-16(17)18)13-2-1-3-14(13)20(22)24-19/h4-10H,1-3H2.
What are the key properties of 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one?
14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one has a molecular weight of 381.23 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one is sourced from PubChem (CID 1299730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).