methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate

C14H13ClO3 — CID 170991832

IUPACmethyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(Cl)C=CC(c2ccccc2)=CC1O
InChIInChI=1S/C14H13ClO3/c1-18-13(17)14(15)8-7-11(9-12(14)16)10-5-3-2-4-6-10/h2-9,12,16H,1H3
InChIKeyLRTVJLFLCINKRQ-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.15
Rot. Bonds2

About methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate

methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 170991832) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID170991832
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Namemethyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(Cl)C=CC(c2ccccc2)=CC1O
InChIInChI=1S/C14H13ClO3/c1-18-13(17)14(15)8-7-11(9-12(14)16)10-5-3-2-4-6-10/h2-9,12,16H,1H3
InChIKeyLRTVJLFLCINKRQ-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 170991832) is methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(Cl)C=CC(c2ccccc2)=CC1O.
What is the InChIKey of methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LRTVJLFLCINKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3/c1-18-13(17)14(15)8-7-11(9-12(14)16)10-5-3-2-4-6-10/h2-9,12,16H,1H3.
What are the key properties of methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 264.71 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-6-hydroxy-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 170991832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).