(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone

C29H22BrNO2 — CID 154714358

IUPAC(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone
SMILESCOc1ccc(N[C@@H](C(=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(Br)c1
InChIInChI=1S/C29H22BrNO2/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/h2-18,28,31H,1H3/t28-/m1/s1
InChIKeyKPUSZPUIGKKVLA-MUUNZHRXSA-N
MW496.40 g/mol
LogP7.80
Rot. Bonds6

About (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone

(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone (PubChem CID 154714358) has the molecular formula C29H22BrNO2 and a molecular weight of 496.40 g/mol. Its IUPAC name is (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone.

Molecular Properties

Compound Name(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone
PubChem CID154714358
Molecular FormulaC29H22BrNO2
Molecular Weight496.40 g/mol
Exact Mass495.08
IUPAC Name(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone
SMILESCOc1ccc(N[C@@H](C(=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(Br)c1
InChIInChI=1S/C29H22BrNO2/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/h2-18,28,31H,1H3/t28-/m1/s1
InChIKeyKPUSZPUIGKKVLA-MUUNZHRXSA-N
XLogP7.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone
CID 154714356
4-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 977744
2-methoxy-1-naphthalen-2-ylpropan-1-one
CID 79616176
methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166436763
N-(2-amino-4-methoxyphenyl)naphthalene-2-carboxamide
CID 16775616
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529
1-(3-bromophenyl)-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 54856242
2,3-bis(4-bromophenyl)-1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 102318712
dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
N-(2,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 4011159
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
2-(2-bromo-4-methoxyphenyl)imino-1,2-dinaphthalen-2-ylethanone
CID 154710815

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone?
The IUPAC name of (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone (CID 154714358) is (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone.
What is the SMILES notation for (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone?
The canonical SMILES for (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone is COc1ccc(N[C@@H](C(=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(Br)c1.
What is the InChIKey of (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone?
The InChIKey is KPUSZPUIGKKVLA-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H22BrNO2/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/h2-18,28,31H,1H3/t28-/m1/s1.
What are the key properties of (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone?
(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone has a molecular weight of 496.40 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone is sourced from PubChem (CID 154714358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).