2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate

C25H26O6 — CID 18793585

IUPAC2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc3c(c2C(=O)OCC)C=CCC3(C)C)cc1
InChIInChI=1S/C25H26O6/c1-5-29-22(26)16-9-11-17(12-10-16)31-23(27)19-13-14-20-18(8-7-15-25(20,3)4)21(19)24(28)30-6-2/h7-14H,5-6,15H2,1-4H3
InChIKeyRIHRPZZKVHJBAA-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.95
Rot. Bonds6

About 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate

2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate (PubChem CID 18793585) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate
PubChem CID18793585
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc3c(c2C(=O)OCC)C=CCC3(C)C)cc1
InChIInChI=1S/C25H26O6/c1-5-29-22(26)16-9-11-17(12-10-16)31-23(27)19-13-14-20-18(8-7-15-25(20,3)4)21(19)24(28)30-6-2/h7-14H,5-6,15H2,1-4H3
InChIKeyRIHRPZZKVHJBAA-UHFFFAOYSA-N
XLogP4.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate
CID 10501826
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 9455755
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
ethyl 2-ethyl-6,6-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 21328712
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
CID 19962328

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate (CID 18793585) is 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate is CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2C(=O)OCC)C=CCC3(C)C)cc1.
What is the InChIKey of 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate?
The InChIKey is RIHRPZZKVHJBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-5-29-22(26)16-9-11-17(12-10-16)31-23(27)19-13-14-20-18(8-7-15-25(20,3)4)21(19)24(28)30-6-2/h7-14H,5-6,15H2,1-4H3.
What are the key properties of 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate?
2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-ethoxycarbonylphenyl) 1-O-ethyl 5,5-dimethyl-6H-naphthalene-1,2-dicarboxylate is sourced from PubChem (CID 18793585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).