6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

C24H24BrNO3 — CID 22430736

IUPAC6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESCCOc1cc(C2CC(=O)Nc3c2cc(Br)c2ccccc32)ccc1OC(C)C
InChIInChI=1S/C24H24BrNO3/c1-4-28-22-11-15(9-10-21(22)29-14(2)3)18-13-23(27)26-24-17-8-6-5-7-16(17)20(25)12-19(18)24/h5-12,14,18H,4,13H2,1-3H3,(H,26,27)
InChIKeyKSEOQJWDTVKHTQ-UHFFFAOYSA-N
MW454.36 g/mol
LogP6.26
Rot. Bonds5

About 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (PubChem CID 22430736) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.

Molecular Properties

Compound Name6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
PubChem CID22430736
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Name6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESCCOc1cc(C2CC(=O)Nc3c2cc(Br)c2ccccc32)ccc1OC(C)C
InChIInChI=1S/C24H24BrNO3/c1-4-28-22-11-15(9-10-21(22)29-14(2)3)18-13-23(27)26-24-17-8-6-5-7-16(17)20(25)12-19(18)24/h5-12,14,18H,4,13H2,1-3H3,(H,26,27)
InChIKeyKSEOQJWDTVKHTQ-UHFFFAOYSA-N
XLogP6.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The IUPAC name of 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (CID 22430736) is 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.
What is the SMILES notation for 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The canonical SMILES for 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is CCOc1cc(C2CC(=O)Nc3c2cc(Br)c2ccccc32)ccc1OC(C)C.
What is the InChIKey of 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The InChIKey is KSEOQJWDTVKHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3/c1-4-28-22-11-15(9-10-21(22)29-14(2)3)18-13-23(27)26-24-17-8-6-5-7-16(17)20(25)12-19(18)24/h5-12,14,18H,4,13H2,1-3H3,(H,26,27).
What are the key properties of 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one has a molecular weight of 454.36 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is sourced from PubChem (CID 22430736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).