2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid

C17H17Cl2O4P — CID 175512520

IUPAC2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid
SMILESCOc1cccc(P(C)(=O)CCc2cc(Cl)c(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C17H17Cl2O4P/c1-23-12-4-3-5-13(10-12)24(2,22)7-6-11-8-14(18)16(17(20)21)15(19)9-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)
InChIKeyYRNOZAXOZKUAEG-UHFFFAOYSA-N
MW387.20 g/mol
LogP4.56
Rot. Bonds6

About 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid

2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid (PubChem CID 175512520) has the molecular formula C17H17Cl2O4P and a molecular weight of 387.20 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid
PubChem CID175512520
Molecular FormulaC17H17Cl2O4P
Molecular Weight387.20 g/mol
Exact Mass386.02
IUPAC Name2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid
SMILESCOc1cccc(P(C)(=O)CCc2cc(Cl)c(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C17H17Cl2O4P/c1-23-12-4-3-5-13(10-12)24(2,22)7-6-11-8-14(18)16(17(20)21)15(19)9-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)
InChIKeyYRNOZAXOZKUAEG-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.20
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid
CID 137391212
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
CID 167567818
methyl 2,6-dichloro-4-[1-hydroxy-2-[methoxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoate
CID 137391220
2-(3-methoxyphenyl)-1-(2,4,6-trichlorophenyl)ethanone
CID 105348903
5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid
CID 166518775
2-[3-chloro-4-(3-methoxyphenyl)phenyl]acetic acid
CID 176516046
4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid
CID 175558018
2-chloro-6-(2-fluoro-5-methoxyphenyl)benzoic acid
CID 53226527
3-(3-chloro-5-fluorophenyl)-1-(3-methoxyphenyl)propan-1-one
CID 24726545
2-(2,6-dichlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 82141109
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid?
The IUPAC name of 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid (CID 175512520) is 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid is COc1cccc(P(C)(=O)CCc2cc(Cl)c(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid?
The InChIKey is YRNOZAXOZKUAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2O4P/c1-23-12-4-3-5-13(10-12)24(2,22)7-6-11-8-14(18)16(17(20)21)15(19)9-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid?
2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid has a molecular weight of 387.20 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid is sourced from PubChem (CID 175512520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).