2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate

C21H21ClO4 — CID 6423683

IUPAC2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
SMILESO=C(OCC1CCCCC1)c1ccccc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C21H21ClO4/c22-16-9-6-10-17(13-16)26-21(24)19-12-5-4-11-18(19)20(23)25-14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2
InChIKeyOPKVWMXENZQQCV-UHFFFAOYSA-N
MW372.85 g/mol
LogP5.30
Rot. Bonds5

About 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate

2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate (PubChem CID 6423683) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
PubChem CID6423683
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Name2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
SMILESO=C(OCC1CCCCC1)c1ccccc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C21H21ClO4/c22-16-9-6-10-17(13-16)26-21(24)19-12-5-4-11-18(19)20(23)25-14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2
InChIKeyOPKVWMXENZQQCV-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423686
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 6423643
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164
cyclohexylmethyl 4-chloropyridine-2-carboxylate
CID 55032091
cyclopentylmethyl 2-chloro-5-sulfanylbenzoate
CID 107018905
cyclohexylmethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007272
cyclohexylmethyl 4-amino-3,5-dichlorobenzoate
CID 82831029

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate (CID 6423683) is 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate is O=C(OCC1CCCCC1)c1ccccc1C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate?
The InChIKey is OPKVWMXENZQQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO4/c22-16-9-6-10-17(13-16)26-21(24)19-12-5-4-11-18(19)20(23)25-14-15-7-2-1-3-8-15/h4-6,9-13,15H,1-3,7-8,14H2.
What are the key properties of 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate?
2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate has a molecular weight of 372.85 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).