(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate

C24H28O6 — CID 10501826

IUPAC(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cc3c(cc2OC)C(C)(C)COC3(C)C)cc1
InChIInChI=1S/C24H28O6/c1-7-28-21(25)15-8-10-16(11-9-15)30-22(26)17-12-19-18(13-20(17)27-6)23(2,3)14-29-24(19,4)5/h8-13H,7,14H2,1-6H3
InChIKeyWWVYNOFKTKQPGJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.63
Rot. Bonds5

About (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate

(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate (PubChem CID 10501826) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate
PubChem CID10501826
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cc3c(cc2OC)C(C)(C)COC3(C)C)cc1
InChIInChI=1S/C24H28O6/c1-7-28-21(25)15-8-10-16(11-9-15)30-22(26)17-12-19-18(13-20(17)27-6)23(2,3)14-29-24(19,4)5/h8-13H,7,14H2,1-6H3
InChIKeyWWVYNOFKTKQPGJ-UHFFFAOYSA-N
XLogP4.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.63
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

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CID 18793585
(4-methoxycarbonylphenyl) 4-ethoxy-2-methoxybenzoate
CID 59169198
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 54143301
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769
ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate (CID 10501826) is (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate is CCOC(=O)c1ccc(OC(=O)c2cc3c(cc2OC)C(C)(C)COC3(C)C)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate?
The InChIKey is WWVYNOFKTKQPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-7-28-21(25)15-8-10-16(11-9-15)30-22(26)17-12-19-18(13-20(17)27-6)23(2,3)14-29-24(19,4)5/h8-13H,7,14H2,1-6H3.
What are the key properties of (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate?
(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate is sourced from PubChem (CID 10501826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).