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

C29H29NO6 — CID 175969652

IUPACdiethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C29H29NO6/c1-3-34-27(32)29(28(33)35-4-2)18-20-10-8-9-13-24(20)25(19-29)26(31)30-21-14-16-23(17-15-21)36-22-11-6-5-7-12-22/h5-17,25H,3-4,18-19H2,1-2H3,(H,30,31)
InChIKeyODYLHKNXEABKPF-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.26
Rot. Bonds8

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

diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 175969652) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID175969652
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Namediethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C29H29NO6/c1-3-34-27(32)29(28(33)35-4-2)18-20-10-8-9-13-24(20)25(19-29)26(31)30-21-14-16-23(17-15-21)36-22-11-6-5-7-12-22/h5-17,25H,3-4,18-19H2,1-2H3,(H,30,31)
InChIKeyODYLHKNXEABKPF-UHFFFAOYSA-N
XLogP5.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969615
diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969634
ethyl [4-[(4-phenoxyphenyl)carbamoylamino]phenyl] carbonate
CID 108865510
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664
2-N-(4-methylphenyl)-1-N-(4-phenoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109141175
N-[4-(2-aminoethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396655
methyl (4S)-6-methyl-2-oxo-4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7263389
(2R)-N-(4-phenoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9074346
ethyl 4-(2-methoxy-2-oxoethyl)-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 11560893
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid
CID 175600056

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 175969652) is diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is ODYLHKNXEABKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-3-34-27(32)29(28(33)35-4-2)18-20-10-8-9-13-24(20)25(19-29)26(31)30-21-14-16-23(17-15-21)36-22-11-6-5-7-12-22/h5-17,25H,3-4,18-19H2,1-2H3,(H,30,31).
What are the key properties of diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 487.55 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 175969652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).