(2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate

C17H13Cl3O2 — CID 145368307

IUPAC(2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate
SMILESO=C(Oc1ccc(Cl)c(Cl)c1Cl)C1CCC1c1ccccc1
InChIInChI=1S/C17H13Cl3O2/c18-13-8-9-14(16(20)15(13)19)22-17(21)12-7-6-11(12)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2
InChIKeyCCZUTSXAOWOTNV-UHFFFAOYSA-N
MW355.65 g/mol
LogP5.75
Rot. Bonds3

About (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate

(2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate (PubChem CID 145368307) has the molecular formula C17H13Cl3O2 and a molecular weight of 355.65 g/mol. Its IUPAC name is (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name(2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate
PubChem CID145368307
Molecular FormulaC17H13Cl3O2
Molecular Weight355.65 g/mol
Exact Mass354.00
IUPAC Name(2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate
SMILESO=C(Oc1ccc(Cl)c(Cl)c1Cl)C1CCC1c1ccccc1
InChIInChI=1S/C17H13Cl3O2/c18-13-8-9-14(16(20)15(13)19)22-17(21)12-7-6-11(12)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2
InChIKeyCCZUTSXAOWOTNV-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.65
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
2,3-dihydro-1H-inden-2-yl (1R)-2-phenylcyclobutane-1-carboxylate
CID 145368316
benzene;9H-fluoren-9-ylmethyl (2S)-2-phenylcyclobutane-1-carboxylate
CID 145368266
(4-chlorophenyl) 2-phenylcyclopropane-1-carboxylate
CID 91719094
2-phenylcyclobutane-1-carboxamide
CID 132565333
2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid
CID 151222246
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
1-[(1R,2S,5R)-2,5-diphenylcyclohexyl]ethanone
CID 13397264
(2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50985733

Frequently Asked Questions

What is the IUPAC name of (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate?
The IUPAC name of (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate (CID 145368307) is (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate?
The canonical SMILES for (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate is O=C(Oc1ccc(Cl)c(Cl)c1Cl)C1CCC1c1ccccc1.
What is the InChIKey of (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate?
The InChIKey is CCZUTSXAOWOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3O2/c18-13-8-9-14(16(20)15(13)19)22-17(21)12-7-6-11(12)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2.
What are the key properties of (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate?
(2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate has a molecular weight of 355.65 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trichlorophenyl) 2-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 145368307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).