bis(3-chloropropyl) benzene-1,3-dicarboxylate

C14H16Cl2O4 — CID 101326811

IUPACbis(3-chloropropyl) benzene-1,3-dicarboxylate
SMILESO=C(OCCCCl)c1cccc(C(=O)OCCCCl)c1
InChIInChI=1S/C14H16Cl2O4/c15-6-2-8-19-13(17)11-4-1-5-12(10-11)14(18)20-9-3-7-16/h1,4-5,10H,2-3,6-9H2
InChIKeyYUTALZAIQSWDLO-UHFFFAOYSA-N
MW319.18 g/mol
LogP3.26
Rot. Bonds8

About bis(3-chloropropyl) benzene-1,3-dicarboxylate

bis(3-chloropropyl) benzene-1,3-dicarboxylate (PubChem CID 101326811) has the molecular formula C14H16Cl2O4 and a molecular weight of 319.18 g/mol. Its IUPAC name is bis(3-chloropropyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-chloropropyl) benzene-1,3-dicarboxylate
PubChem CID101326811
Molecular FormulaC14H16Cl2O4
Molecular Weight319.18 g/mol
Exact Mass318.04
IUPAC Namebis(3-chloropropyl) benzene-1,3-dicarboxylate
SMILESO=C(OCCCCl)c1cccc(C(=O)OCCCCl)c1
InChIInChI=1S/C14H16Cl2O4/c15-6-2-8-19-13(17)11-4-1-5-12(10-11)14(18)20-9-3-7-16/h1,4-5,10H,2-3,6-9H2
InChIKeyYUTALZAIQSWDLO-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
6-chlorohexyl 3-fluorobenzoate
CID 91711869
5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate
CID 59593953
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
12-chlorododecyl benzoate
CID 89400525
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
butyl 3-carbamoylbenzoate
CID 112725414

Frequently Asked Questions

What is the IUPAC name of bis(3-chloropropyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(3-chloropropyl) benzene-1,3-dicarboxylate (CID 101326811) is bis(3-chloropropyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(3-chloropropyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(3-chloropropyl) benzene-1,3-dicarboxylate is O=C(OCCCCl)c1cccc(C(=O)OCCCCl)c1.
What is the InChIKey of bis(3-chloropropyl) benzene-1,3-dicarboxylate?
The InChIKey is YUTALZAIQSWDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O4/c15-6-2-8-19-13(17)11-4-1-5-12(10-11)14(18)20-9-3-7-16/h1,4-5,10H,2-3,6-9H2.
What are the key properties of bis(3-chloropropyl) benzene-1,3-dicarboxylate?
bis(3-chloropropyl) benzene-1,3-dicarboxylate has a molecular weight of 319.18 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloropropyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 101326811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).