2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate

C20H21ClO4 — CID 6423643

IUPAC2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C20H21ClO4/c1-14(2)7-6-12-24-19(22)17-10-3-4-11-18(17)20(23)25-16-9-5-8-15(21)13-16/h3-5,8-11,13-14H,6-7,12H2,1-2H3
InChIKeySZNJTQKPADSYDS-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.15
Rot. Bonds7

About 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate

2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate (PubChem CID 6423643) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
PubChem CID6423643
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C20H21ClO4/c1-14(2)7-6-12-24-19(22)17-10-3-4-11-18(17)20(23)25-16-9-5-8-15(21)13-16/h3-5,8-11,13-14H,6-7,12H2,1-2H3
InChIKeySZNJTQKPADSYDS-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 91719911
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951
2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
CID 6423683
3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91736972
4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate (CID 6423643) is 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate is CC(C)CCCOC(=O)c1ccccc1C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The InChIKey is SZNJTQKPADSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-14(2)7-6-12-24-19(22)17-10-3-4-11-18(17)20(23)25-16-9-5-8-15(21)13-16/h3-5,8-11,13-14H,6-7,12H2,1-2H3.
What are the key properties of 2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate has a molecular weight of 360.84 g/mol, XLogP of 5.15, 7 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-(4-methylpentyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).