[2-chloro-6-(1-phenylethoxy)phenyl] pentanoate

C19H21ClO3 — CID 70628580

IUPAC[2-chloro-6-(1-phenylethoxy)phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(Cl)cccc1OC(C)c1ccccc1
InChIInChI=1S/C19H21ClO3/c1-3-4-13-18(21)23-19-16(20)11-8-12-17(19)22-14(2)15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyNJUYJWKBQFRXLO-UHFFFAOYSA-N
MW332.83 g/mol
LogP5.58
Rot. Bonds7

About [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate

[2-chloro-6-(1-phenylethoxy)phenyl] pentanoate (PubChem CID 70628580) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate.

Molecular Properties

Compound Name[2-chloro-6-(1-phenylethoxy)phenyl] pentanoate
PubChem CID70628580
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name[2-chloro-6-(1-phenylethoxy)phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(Cl)cccc1OC(C)c1ccccc1
InChIInChI=1S/C19H21ClO3/c1-3-4-13-18(21)23-19-16(20)11-8-12-17(19)22-14(2)15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyNJUYJWKBQFRXLO-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.83
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate
CID 70629635
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,3,6-trichlorophenyl) pentanoate
CID 154038193
(3-iodo-2-pentanoyloxyphenyl) pentanoate
CID 90032443
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90031619
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate?
The IUPAC name of [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate (CID 70628580) is [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate.
What is the SMILES notation for [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate?
The canonical SMILES for [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate is CCCCC(=O)Oc1c(Cl)cccc1OC(C)c1ccccc1.
What is the InChIKey of [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate?
The InChIKey is NJUYJWKBQFRXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-3-4-13-18(21)23-19-16(20)11-8-12-17(19)22-14(2)15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate?
[2-chloro-6-(1-phenylethoxy)phenyl] pentanoate has a molecular weight of 332.83 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(1-phenylethoxy)phenyl] pentanoate is sourced from PubChem (CID 70628580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).