tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

C24H27BrO5 — CID 134958000

IUPACtert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCOc1ccc(COc2cc3c(cc2Br)CC(C)C(C(=O)OC(C)(C)C)C3=O)cc1
InChIInChI=1S/C24H27BrO5/c1-14-10-16-11-19(25)20(29-13-15-6-8-17(28-5)9-7-15)12-18(16)22(26)21(14)23(27)30-24(2,3)4/h6-9,11-12,14,21H,10,13H2,1-5H3
InChIKeyFMWJMKFVMOOFPM-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 134958000) has the molecular formula C24H27BrO5 and a molecular weight of 475.38 g/mol. Its IUPAC name is tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID134958000
Molecular FormulaC24H27BrO5
Molecular Weight475.38 g/mol
Exact Mass474.10
IUPAC Nametert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCOc1ccc(COc2cc3c(cc2Br)CC(C)C(C(=O)OC(C)(C)C)C3=O)cc1
InChIInChI=1S/C24H27BrO5/c1-14-10-16-11-19(25)20(29-13-15-6-8-17(28-5)9-7-15)12-18(16)22(26)21(14)23(27)30-24(2,3)4/h6-9,11-12,14,21H,10,13H2,1-5H3
InChIKeyFMWJMKFVMOOFPM-UHFFFAOYSA-N
XLogP5.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
6,7-bis[(4-methoxyphenyl)methoxy]-4H-naphthalen-1-one
CID 149241356
5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
CID 170050760
tert-butyl 6-bromo-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590152
2-(6-methoxynaphthalene-2-carbonyl)-5-phenylmethoxy-2,3-dihydroinden-1-one
CID 69201252
2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid
CID 20986298
5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101491
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 134958000) is tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is COc1ccc(COc2cc3c(cc2Br)CC(C)C(C(=O)OC(C)(C)C)C3=O)cc1.
What is the InChIKey of tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is FMWJMKFVMOOFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrO5/c1-14-10-16-11-19(25)20(29-13-15-6-8-17(28-5)9-7-15)12-18(16)22(26)21(14)23(27)30-24(2,3)4/h6-9,11-12,14,21H,10,13H2,1-5H3.
What are the key properties of tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 475.38 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 134958000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).