diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C23H24BrNO5 — CID 175969634

IUPACdiethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(Br)cccc2C(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C23H24BrNO5/c1-3-29-21(27)23(22(28)30-4-2)13-17-16(11-8-12-19(17)24)18(14-23)20(26)25-15-9-6-5-7-10-15/h5-12,18H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyXTTDHOUOJJTMAP-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.23
Rot. Bonds6

About diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 175969634) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID175969634
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Namediethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(Br)cccc2C(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C23H24BrNO5/c1-3-29-21(27)23(22(28)30-4-2)13-17-16(11-8-12-19(17)24)18(14-23)20(26)25-15-9-6-5-7-10-15/h5-12,18H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyXTTDHOUOJJTMAP-UHFFFAOYSA-N
XLogP4.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969639
diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969652
diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969615
ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 131530657
ethyl 2,2-dimethyl-1-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11529043
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl (1S,2S,3R)-2-(hydrazinecarbonyl)-3-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11876592
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate
CID 102074250
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037

Frequently Asked Questions

What is the IUPAC name of diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 175969634) is diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c(Br)cccc2C(C(=O)Nc2ccccc2)C1.
What is the InChIKey of diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is XTTDHOUOJJTMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-3-29-21(27)23(22(28)30-4-2)13-17-16(11-8-12-19(17)24)18(14-23)20(26)25-15-9-6-5-7-10-15/h5-12,18H,3-4,13-14H2,1-2H3,(H,25,26).
What are the key properties of diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 474.35 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 175969634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).