(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate

C26H32O5 — CID 54143301

IUPAC(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
SMILESCCCOC(=O)c1ccc(OC(=O)c2cc3c(cc2CC)OC(C)(C)CC3(C)C)cc1
InChIInChI=1S/C26H32O5/c1-7-13-29-23(27)18-9-11-19(12-10-18)30-24(28)20-15-21-22(14-17(20)8-2)31-26(5,6)16-25(21,3)4/h9-12,14-15H,7-8,13,16H2,1-6H3
InChIKeyOCPGJHZSKHFJKW-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.87
Rot. Bonds6

About (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate

(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate (PubChem CID 54143301) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate.

Molecular Properties

Compound Name(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
PubChem CID54143301
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
SMILESCCCOC(=O)c1ccc(OC(=O)c2cc3c(cc2CC)OC(C)(C)CC3(C)C)cc1
InChIInChI=1S/C26H32O5/c1-7-13-29-23(27)18-9-11-19(12-10-18)30-24(28)20-15-21-22(14-17(20)8-2)31-26(5,6)16-25(21,3)4/h9-12,14-15H,7-8,13,16H2,1-6H3
InChIKeyOCPGJHZSKHFJKW-UHFFFAOYSA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54044368
(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70456249
(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate
CID 10501826
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730763
propyl 4-butoxybenzoate
CID 43389566
4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid
CID 10137188
(4-aminophenyl) 4-[2-(6-butyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70455322
[4-(2-trimethylsilylethoxycarbonyl)phenyl] 5,5-dimethyl-8-propan-2-yl-6H-naphthalene-2-carboxylate
CID 56979766
4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
CID 88551533

Frequently Asked Questions

What is the IUPAC name of (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate?
The IUPAC name of (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate (CID 54143301) is (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate.
What is the SMILES notation for (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate?
The canonical SMILES for (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate is CCCOC(=O)c1ccc(OC(=O)c2cc3c(cc2CC)OC(C)(C)CC3(C)C)cc1.
What is the InChIKey of (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate?
The InChIKey is OCPGJHZSKHFJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-7-13-29-23(27)18-9-11-19(12-10-18)30-24(28)20-15-21-22(14-17(20)8-2)31-26(5,6)16-25(21,3)4/h9-12,14-15H,7-8,13,16H2,1-6H3.
What are the key properties of (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate?
(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate is sourced from PubChem (CID 54143301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).