triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate

C18H21ClO6 — CID 12009005

IUPACtriethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1(Cl)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H21ClO6/c1-4-23-14(20)17(15(21)24-5-2)13(12-10-8-7-9-11-12)18(17,19)16(22)25-6-3/h7-11,13H,4-6H2,1-3H3
InChIKeyWFFNTHTYTKAMPK-UHFFFAOYSA-N
MW368.81 g/mol
LogP2.44
Rot. Bonds7

About triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate

triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate (PubChem CID 12009005) has the molecular formula C18H21ClO6 and a molecular weight of 368.81 g/mol. Its IUPAC name is triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
PubChem CID12009005
Molecular FormulaC18H21ClO6
Molecular Weight368.81 g/mol
Exact Mass368.10
IUPAC Nametriethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1(Cl)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H21ClO6/c1-4-23-14(20)17(15(21)24-5-2)13(12-10-8-7-9-11-12)18(17,19)16(22)25-6-3/h7-11,13H,4-6H2,1-3H3
InChIKeyWFFNTHTYTKAMPK-UHFFFAOYSA-N
XLogP2.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate 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

cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 10019591
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422

Frequently Asked Questions

What is the IUPAC name of triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate (CID 12009005) is triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate is CCOC(=O)C1(Cl)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate?
The InChIKey is WFFNTHTYTKAMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO6/c1-4-23-14(20)17(15(21)24-5-2)13(12-10-8-7-9-11-12)18(17,19)16(22)25-6-3/h7-11,13H,4-6H2,1-3H3.
What are the key properties of triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate?
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate has a molecular weight of 368.81 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate is sourced from PubChem (CID 12009005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).