[6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium

C24H26O7P+ — CID 132546992

IUPAC[6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium
SMILESCCOC(=O)c1cc2c(cc1C)C([P+](=O)c1ccccc1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C24H26O7P/c1-5-31-21(25)18-12-16-13-24(22(26)29-3,23(27)30-4)14-20(19(16)11-15(18)2)32(28)17-9-7-6-8-10-17/h6-12,20H,5,13-14H2,1-4H3/q+1
InChIKeyPSIOAJXVNPRJIY-UHFFFAOYSA-N
MW457.44 g/mol
LogP3.64
Rot. Bonds6

About [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium

[6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium (PubChem CID 132546992) has the molecular formula C24H26O7P+ and a molecular weight of 457.44 g/mol. Its IUPAC name is [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium.

Molecular Properties

Compound Name[6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium
PubChem CID132546992
Molecular FormulaC24H26O7P+
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC Name[6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium
SMILESCCOC(=O)c1cc2c(cc1C)C([P+](=O)c1ccccc1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C24H26O7P/c1-5-31-21(25)18-12-16-13-24(22(26)29-3,23(27)30-4)14-20(19(16)11-15(18)2)32(28)17-9-7-6-8-10-17/h6-12,20H,5,13-14H2,1-4H3/q+1
InChIKeyPSIOAJXVNPRJIY-UHFFFAOYSA-N
XLogP3.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium 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

triethyl 6-methyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 59398642
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664
3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate
CID 10928516
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
ethyl 2-cyclopropylbenzoate
CID 118105330
dimethyl 5-hydroxy-4,6-dimethyl-1,3-dihydroindene-2,2-dicarboxylate
CID 134929299
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969652
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride
CID 102213166

Frequently Asked Questions

What is the IUPAC name of [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium?
The IUPAC name of [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium (CID 132546992) is [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium.
What is the SMILES notation for [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium?
The canonical SMILES for [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium is CCOC(=O)c1cc2c(cc1C)C([P+](=O)c1ccccc1)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium?
The InChIKey is PSIOAJXVNPRJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O7P/c1-5-31-21(25)18-12-16-13-24(22(26)29-3,23(27)30-4)14-20(19(16)11-15(18)2)32(28)17-9-7-6-8-10-17/h6-12,20H,5,13-14H2,1-4H3/q+1.
What are the key properties of [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium?
[6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium has a molecular weight of 457.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethoxycarbonyl-3,3-bis(methoxycarbonyl)-7-methyl-2,4-dihydro-1H-naphthalen-1-yl]-oxo-phenylphosphanium is sourced from PubChem (CID 132546992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).