1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone

C30H29BrN2O2 — CID 158504218

IUPAC1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone
SMILESC.C.CC(=O)c1cccc2ccc(-c3cncnc3)cc12.CC(=O)c1cccc2ccc(Br)cc12
InChIInChI=1S/C16H12N2O.C12H9BrO.2CH4/c1-11(19)15-4-2-3-12-5-6-13(7-16(12)15)14-8-17-10-18-9-14;1-8(14)11-4-2-3-9-5-6-10(13)7-12(9)11;;/h2-10H,1H3;2-7H,1H3;2*1H4
InChIKeyHKGSMKAWHYXLFF-UHFFFAOYSA-N
MW529.48 g/mol
LogP8.58
Rot. Bonds3

About 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone

1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone (PubChem CID 158504218) has the molecular formula C30H29BrN2O2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone
PubChem CID158504218
Molecular FormulaC30H29BrN2O2
Molecular Weight529.48 g/mol
Exact Mass528.14
IUPAC Name1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone
SMILESC.C.CC(=O)c1cccc2ccc(-c3cncnc3)cc12.CC(=O)c1cccc2ccc(Br)cc12
InChIInChI=1S/C16H12N2O.C12H9BrO.2CH4/c1-11(19)15-4-2-3-12-5-6-13(7-16(12)15)14-8-17-10-18-9-14;1-8(14)11-4-2-3-9-5-6-10(13)7-12(9)11;;/h2-10H,1H3;2-7H,1H3;2*1H4
InChIKeyHKGSMKAWHYXLFF-UHFFFAOYSA-N
XLogP8.58
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-N-methylnaphthalene-1-carboxamide
CID 178046455
7-bromonaphthalene-1-carboxylate;thallium(1+)
CID 22604889
acetic acid;7-bromo-1-methylnaphthalene
CID 67781344
1-(7-propan-2-ylnaphthalen-1-yl)ethanone
CID 14250513
1-quinazolin-8-ylethanone
CID 133054945
2-(8-acetylnaphthalen-2-yl)acetic acid;hydrochloride
CID 67842535
(5-bromo-2-methylphenyl)-isoquinolin-8-ylmethanone
CID 103133974
(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175776791
5-(3-pyrimidin-5-ylphenyl)pyrimidine
CID 101127667
(5-bromo-2-chlorophenyl)-isoquinolin-8-ylmethanone
CID 103133962
3-(3-bromophenyl)phenanthrene
CID 58194169
5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine
CID 164785747

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone?
The IUPAC name of 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone (CID 158504218) is 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone is C.C.CC(=O)c1cccc2ccc(-c3cncnc3)cc12.CC(=O)c1cccc2ccc(Br)cc12.
What is the InChIKey of 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone?
The InChIKey is HKGSMKAWHYXLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O.C12H9BrO.2CH4/c1-11(19)15-4-2-3-12-5-6-13(7-16(12)15)14-8-17-10-18-9-14;1-8(14)11-4-2-3-9-5-6-10(13)7-12(9)11;;/h2-10H,1H3;2-7H,1H3;2*1H4.
What are the key properties of 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone?
1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone has a molecular weight of 529.48 g/mol, XLogP of 8.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromonaphthalen-1-yl)ethanone;methane;1-(7-pyrimidin-5-ylnaphthalen-1-yl)ethanone is sourced from PubChem (CID 158504218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).