(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate

C22H25ClO4 — CID 54314408

IUPAC(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate
SMILESCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)C(C)CC)cc2)cc1
InChIInChI=1S/C22H25ClO4/c1-4-15(3)20(23)14-26-22(25)18-8-6-16(7-9-18)17-10-12-19(13-11-17)27-21(24)5-2/h6-13,15,20H,4-5,14H2,1-3H3
InChIKeySNDKVLKTGIYZFK-UHFFFAOYSA-N
MW388.89 g/mol
LogP5.48
Rot. Bonds8

About (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate

(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate (PubChem CID 54314408) has the molecular formula C22H25ClO4 and a molecular weight of 388.89 g/mol. Its IUPAC name is (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate.

Molecular Properties

Compound Name(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate
PubChem CID54314408
Molecular FormulaC22H25ClO4
Molecular Weight388.89 g/mol
Exact Mass388.14
IUPAC Name(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate
SMILESCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)C(C)CC)cc2)cc1
InChIInChI=1S/C22H25ClO4/c1-4-15(3)20(23)14-26-22(25)18-8-6-16(7-9-18)17-10-12-19(13-11-17)27-21(24)5-2/h6-13,15,20H,4-5,14H2,1-3H3
InChIKeySNDKVLKTGIYZFK-UHFFFAOYSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.89
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-3-methylpentyl) 4-(4-tridecanoyloxyphenyl)benzoate
CID 14007861
(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate
CID 14007875
(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate
CID 54318084
[4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate
CID 14419468
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate
CID 70387000
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate
CID 91530877
2-chlorobutyl 4-(4-hydroxyphenyl)benzoate
CID 139679168
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate?
The IUPAC name of (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate (CID 54314408) is (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate.
What is the SMILES notation for (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate?
The canonical SMILES for (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate is CCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)C(C)CC)cc2)cc1.
What is the InChIKey of (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate?
The InChIKey is SNDKVLKTGIYZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO4/c1-4-15(3)20(23)14-26-22(25)18-8-6-16(7-9-18)17-10-12-19(13-11-17)27-21(24)5-2/h6-13,15,20H,4-5,14H2,1-3H3.
What are the key properties of (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate?
(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate has a molecular weight of 388.89 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate is sourced from PubChem (CID 54314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).