diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C23H24BrNO5 — CID 175969639

IUPACdiethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C23H24BrNO5/c1-3-29-21(27)23(22(28)30-4-2)13-15-7-5-6-8-18(15)19(14-23)20(26)25-17-11-9-16(24)10-12-17/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyNKDKUUJVWQYGIT-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.23
Rot. Bonds6

About diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 175969639) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID175969639
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Namediethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C23H24BrNO5/c1-3-29-21(27)23(22(28)30-4-2)13-15-7-5-6-8-18(15)19(14-23)20(26)25-17-11-9-16(24)10-12-17/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyNKDKUUJVWQYGIT-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-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969652
diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969634
diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969615
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664
ethyl 4-[(4-bromophenyl)carbamoyl]-6-methyl-2-oxo-1-phenyl-3,4-dihydropyridine-5-carboxylate
CID 17228726
ethyl 2-[[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314141
ethyl 4-(2-methoxy-2-oxoethyl)-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 11560893
ethyl 1-ethyl-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylate
CID 11379225
diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
CID 70405514
diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937132
N-(4-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396911
N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395901

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 175969639) is diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is NKDKUUJVWQYGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-3-29-21(27)23(22(28)30-4-2)13-15-7-5-6-8-18(15)19(14-23)20(26)25-17-11-9-16(24)10-12-17/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,26).
What are the key properties of diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 4-[(4-bromophenyl)carbamoyl]-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 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 175969639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).