3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one

C19H19BrO2 — CID 156772301

IUPAC3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one
SMILESCc1ccc(C(C)C)c2c1OC(=O)C(c1ccc(Br)cc1)C2
InChIInChI=1S/C19H19BrO2/c1-11(2)15-9-4-12(3)18-17(15)10-16(19(21)22-18)13-5-7-14(20)8-6-13/h4-9,11,16H,10H2,1-3H3
InChIKeyIRERLPSRUPWHFM-UHFFFAOYSA-N
MW359.26 g/mol
LogP5.13
Rot. Bonds2

About 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one

3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one (PubChem CID 156772301) has the molecular formula C19H19BrO2 and a molecular weight of 359.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one
PubChem CID156772301
Molecular FormulaC19H19BrO2
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one
SMILESCc1ccc(C(C)C)c2c1OC(=O)C(c1ccc(Br)cc1)C2
InChIInChI=1S/C19H19BrO2/c1-11(2)15-9-4-12(3)18-17(15)10-16(19(21)22-18)13-5-7-14(20)8-6-13/h4-9,11,16H,10H2,1-3H3
InChIKeyIRERLPSRUPWHFM-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one (CID 156772301) is 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one is Cc1ccc(C(C)C)c2c1OC(=O)C(c1ccc(Br)cc1)C2.
What is the InChIKey of 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one?
The InChIKey is IRERLPSRUPWHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO2/c1-11(2)15-9-4-12(3)18-17(15)10-16(19(21)22-18)13-5-7-14(20)8-6-13/h4-9,11,16H,10H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one?
3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one has a molecular weight of 359.26 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-8-methyl-5-propan-2-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 156772301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).