2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid

C14H19ClO11P2 — CID 21464966

IUPAC2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid
SMILESCOc1ccc(Cl)cc1CCC(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C14H19ClO11P2/c1-26-10-3-2-9(15)6-8(10)4-5-14(13(18)19,28(23,24)25)7-11(12(16)17)27(20,21)22/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)(H2,23,24,25)
InChIKeyAMOFUYYCLUPPAR-UHFFFAOYSA-N
MW460.70 g/mol
LogP1.30
Rot. Bonds10

About 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid

2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid (PubChem CID 21464966) has the molecular formula C14H19ClO11P2 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid
PubChem CID21464966
Molecular FormulaC14H19ClO11P2
Molecular Weight460.70 g/mol
Exact Mass460.01
IUPAC Name2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid
SMILESCOc1ccc(Cl)cc1CCC(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C14H19ClO11P2/c1-26-10-3-2-9(15)6-8(10)4-5-14(13(18)19,28(23,24)25)7-11(12(16)17)27(20,21)22/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)(H2,23,24,25)
InChIKeyAMOFUYYCLUPPAR-UHFFFAOYSA-N
XLogP1.30
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(diethylamino)propanoic acid
CID 98822940
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81229977
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 139017041
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 61143813
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]acetic acid
CID 60983231

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid?
The IUPAC name of 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid (CID 21464966) is 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid?
The canonical SMILES for 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid is COc1ccc(Cl)cc1CCC(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid?
The InChIKey is AMOFUYYCLUPPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO11P2/c1-26-10-3-2-9(15)6-8(10)4-5-14(13(18)19,28(23,24)25)7-11(12(16)17)27(20,21)22/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)(H2,23,24,25).
What are the key properties of 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid?
2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid has a molecular weight of 460.70 g/mol, XLogP of 1.30, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid is sourced from PubChem (CID 21464966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).