4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate

C19H27ClO4 — CID 91716065

IUPAC4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCCc1cccc(Cl)c1
InChIInChI=1S/C19H27ClO4/c1-2-3-4-5-6-13-23-18(21)10-11-19(22)24-14-12-16-8-7-9-17(20)15-16/h7-9,15H,2-6,10-14H2,1H3
InChIKeyOXWKPMFQUFURNJ-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.72
Rot. Bonds12

About 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate

4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate (PubChem CID 91716065) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate.

Molecular Properties

Compound Name4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
PubChem CID91716065
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCCc1cccc(Cl)c1
InChIInChI=1S/C19H27ClO4/c1-2-3-4-5-6-13-23-18(21)10-11-19(22)24-14-12-16-8-7-9-17(20)15-16/h7-9,15H,2-6,10-14H2,1H3
InChIKeyOXWKPMFQUFURNJ-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
octyl 2-(3-chloroanilino)acetate
CID 63541877
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate?
The IUPAC name of 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate (CID 91716065) is 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate.
What is the SMILES notation for 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate?
The canonical SMILES for 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate is CCCCCCCOC(=O)CCC(=O)OCCc1cccc(Cl)c1.
What is the InChIKey of 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate?
The InChIKey is OXWKPMFQUFURNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-2-3-4-5-6-13-23-18(21)10-11-19(22)24-14-12-16-8-7-9-17(20)15-16/h7-9,15H,2-6,10-14H2,1H3.
What are the key properties of 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate?
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate has a molecular weight of 354.87 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate is sourced from PubChem (CID 91716065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).