3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid

C23H25O4PS — CID 59481683

IUPAC3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(Cc1cc(-c2ccc(C)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C23H25O4PS/c1-5-27-28(26,20-11-8-16(3)12-17(20)4)14-19-13-21(29-22(19)23(24)25)18-9-6-15(2)7-10-18/h6-13H,5,14H2,1-4H3,(H,24,25)
InChIKeyMVLVPPHGYZUXKK-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.18
Rot. Bonds7

About 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid

3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 59481683) has the molecular formula C23H25O4PS and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
PubChem CID59481683
Molecular FormulaC23H25O4PS
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(Cc1cc(-c2ccc(C)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C23H25O4PS/c1-5-27-28(26,20-11-8-16(3)12-17(20)4)14-19-13-21(29-22(19)23(24)25)18-9-6-15(2)7-10-18/h6-13H,5,14H2,1-4H3,(H,24,25)
InChIKeyMVLVPPHGYZUXKK-UHFFFAOYSA-N
XLogP6.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481678
3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481878
3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid
CID 161411989
5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853701
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 89035046
5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853692
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481672
methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate
CID 59481701
5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390779
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899072
2-[[ethoxy(phenyl)phosphoryl]methyl]-1,3,5-trimethylbenzene
CID 23205845

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (CID 59481683) is 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is CCOP(=O)(Cc1cc(-c2ccc(C)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The InChIKey is MVLVPPHGYZUXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O4PS/c1-5-27-28(26,20-11-8-16(3)12-17(20)4)14-19-13-21(29-22(19)23(24)25)18-9-6-15(2)7-10-18/h6-13H,5,14H2,1-4H3,(H,24,25).
What are the key properties of 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).