2-diethylphosphanyl-3-methoxycarbonylbenzoic acid

C13H17O4P — CID 174841675

IUPAC2-diethylphosphanyl-3-methoxycarbonylbenzoic acid
SMILESCCP(CC)c1c(C(=O)O)cccc1C(=O)OC
InChIInChI=1S/C13H17O4P/c1-4-18(5-2)11-9(12(14)15)7-6-8-10(11)13(16)17-3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyKJFSUOQGCIPJBO-UHFFFAOYSA-N
MW268.25 g/mol
LogP2.32
Rot. Bonds5

About 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid

2-diethylphosphanyl-3-methoxycarbonylbenzoic acid (PubChem CID 174841675) has the molecular formula C13H17O4P and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-diethylphosphanyl-3-methoxycarbonylbenzoic acid
PubChem CID174841675
Molecular FormulaC13H17O4P
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Name2-diethylphosphanyl-3-methoxycarbonylbenzoic acid
SMILESCCP(CC)c1c(C(=O)O)cccc1C(=O)OC
InChIInChI=1S/C13H17O4P/c1-4-18(5-2)11-9(12(14)15)7-6-8-10(11)13(16)17-3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyKJFSUOQGCIPJBO-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 52.32
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-amino-3-methoxycarbonylbenzoic acid
CID 2794812
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid
CID 91874273
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid
CID 163613859
3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid
CID 66611359
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069

Frequently Asked Questions

What is the IUPAC name of 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid?
The IUPAC name of 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid (CID 174841675) is 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid is CCP(CC)c1c(C(=O)O)cccc1C(=O)OC.
What is the InChIKey of 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid?
The InChIKey is KJFSUOQGCIPJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4P/c1-4-18(5-2)11-9(12(14)15)7-6-8-10(11)13(16)17-3/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid?
2-diethylphosphanyl-3-methoxycarbonylbenzoic acid has a molecular weight of 268.25 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethylphosphanyl-3-methoxycarbonylbenzoic acid is sourced from PubChem (CID 174841675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).