(1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate

C22H22BrNO3 — CID 174593936

IUPAC(1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c(OCc2ccccc2)cc2ccccc2c1Br
InChIInChI=1S/C22H22BrNO3/c1-22(2,3)24-21(25)27-20-18(26-14-15-9-5-4-6-10-15)13-16-11-7-8-12-17(16)19(20)23/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyGNSDMMTXFCHHLH-UHFFFAOYSA-N
MW428.33 g/mol
LogP6.07
Rot. Bonds4

About (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate

(1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate (PubChem CID 174593936) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate
PubChem CID174593936
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name(1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c(OCc2ccccc2)cc2ccccc2c1Br
InChIInChI=1S/C22H22BrNO3/c1-22(2,3)24-21(25)27-20-18(26-14-15-9-5-4-6-10-15)13-16-11-7-8-12-17(16)19(20)23/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyGNSDMMTXFCHHLH-UHFFFAOYSA-N
XLogP6.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
(2,4-dimethoxynaphthalen-1-yl) N-tert-butylcarbamate
CID 19872900
(3-aminonaphthalen-2-yl) N-tert-butylcarbamate
CID 174570423
3-methoxy-1-phenylmethoxynaphthalene-2-carboxylic acid
CID 54035812
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
N-tert-butyl-7-methoxy-2-oxo-8-phenylmethoxy-1H-quinoline-3-carboxamide
CID 142970025
4-phenylmethoxynaphthalene-2-carbaldehyde
CID 71757507
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139

Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate?
The IUPAC name of (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate (CID 174593936) is (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate.
What is the SMILES notation for (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate?
The canonical SMILES for (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1c(OCc2ccccc2)cc2ccccc2c1Br.
What is the InChIKey of (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate?
The InChIKey is GNSDMMTXFCHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-22(2,3)24-21(25)27-20-18(26-14-15-9-5-4-6-10-15)13-16-11-7-8-12-17(16)19(20)23/h4-13H,14H2,1-3H3,(H,24,25).
What are the key properties of (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate?
(1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate has a molecular weight of 428.33 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-phenylmethoxynaphthalen-2-yl) N-tert-butylcarbamate is sourced from PubChem (CID 174593936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).