4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid

C21H22O5 — CID 127024144

IUPAC4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid
SMILESCCOc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCO2
InChIInChI=1S/C21H22O5/c1-4-25-17-12-18-16(21(2,3)9-10-26-18)11-15(17)19(22)13-5-7-14(8-6-13)20(23)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyNYAJIFUXDUYLRS-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.07
Rot. Bonds5

About 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid

4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid (PubChem CID 127024144) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid
PubChem CID127024144
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid
SMILESCCOc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCO2
InChIInChI=1S/C21H22O5/c1-4-25-17-12-18-16(21(2,3)9-10-26-18)11-15(17)19(22)13-5-7-14(8-6-13)20(23)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyNYAJIFUXDUYLRS-UHFFFAOYSA-N
XLogP4.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748
4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 143004648
3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid
CID 70477211
4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid
CID 18177856
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
CID 162484418
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
CID 18615013
4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
CID 143004634
(4-aminophenyl)-(2,5-diethoxyphenyl)methanone
CID 82267801
methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate
CID 143004657
2,3-dihydro-1-benzofuran-5-yl-(2-ethoxy-5-methylphenyl)methanone
CID 62301805
4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid
CID 142582925

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid?
The IUPAC name of 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid (CID 127024144) is 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid.
What is the SMILES notation for 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid?
The canonical SMILES for 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid is CCOc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCO2.
What is the InChIKey of 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid?
The InChIKey is NYAJIFUXDUYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-4-25-17-12-18-16(21(2,3)9-10-26-18)11-15(17)19(22)13-5-7-14(8-6-13)20(23)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,24).
What are the key properties of 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid?
4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid has a molecular weight of 354.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid is sourced from PubChem (CID 127024144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).