2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone

C29H20BrNO2 — CID 154710815

IUPAC2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone
SMILESCOc1ccc(/N=C(/C(=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(Br)c1
InChIInChI=1S/C29H20BrNO2/c1-33-25-14-15-27(26(30)18-25)31-28(23-12-10-19-6-2-4-8-21(19)16-23)29(32)24-13-11-20-7-3-5-9-22(20)17-24/h2-18H,1H3/b31-28+
InChIKeyQYTJNYNLDRCIFZ-CCFHIKDMSA-N
MW494.39 g/mol
LogP7.77
Rot. Bonds5

About 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone

2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone (PubChem CID 154710815) has the molecular formula C29H20BrNO2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone
PubChem CID154710815
Molecular FormulaC29H20BrNO2
Molecular Weight494.39 g/mol
Exact Mass493.07
IUPAC Name2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone
SMILESCOc1ccc(/N=C(/C(=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(Br)c1
InChIInChI=1S/C29H20BrNO2/c1-33-25-14-15-27(26(30)18-25)31-28(23-12-10-19-6-2-4-8-21(19)16-23)29(32)24-13-11-20-7-3-5-9-22(20)17-24/h2-18H,1H3/b31-28+
InChIKeyQYTJNYNLDRCIFZ-CCFHIKDMSA-N
XLogP7.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
N'-(2-bromo-4-methoxyphenyl)benzenecarboximidamide
CID 154719104
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
N,N-bis(4-methoxyphenyl)naphthalene-2-carboxamide
CID 129035097
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone
CID 154714358
2-(2-fluoro-4-pyridinyl)-2-hydroxyimino-1-(6-methoxynaphthalen-2-yl)ethanone
CID 152758846
(3-bromo-2-methoxyphenyl)-naphthalen-2-ylmethanone
CID 19432000
(3,6-dimethoxynaphthalen-2-yl)-naphthalen-2-ylmethanone
CID 123555772
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]naphthalene-2-carboxamide
CID 124908769
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone?
The IUPAC name of 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone (CID 154710815) is 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone.
What is the SMILES notation for 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone?
The canonical SMILES for 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone is COc1ccc(/N=C(/C(=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone?
The InChIKey is QYTJNYNLDRCIFZ-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H20BrNO2/c1-33-25-14-15-27(26(30)18-25)31-28(23-12-10-19-6-2-4-8-21(19)16-23)29(32)24-13-11-20-7-3-5-9-22(20)17-24/h2-18H,1H3/b31-28+.
What are the key properties of 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone?
2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone has a molecular weight of 494.39 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone is sourced from PubChem (CID 154710815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).