3-phenylpropyl 3-chloro-3-hydroxypropanoate

C12H15ClO3 — CID 174637826

IUPAC3-phenylpropyl 3-chloro-3-hydroxypropanoate
SMILESO=C(CC(O)Cl)OCCCc1ccccc1
InChIInChI=1S/C12H15ClO3/c13-11(14)9-12(15)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2
InChIKeyASXOUZHGNQZKAX-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.11
Rot. Bonds6

About 3-phenylpropyl 3-chloro-3-hydroxypropanoate

3-phenylpropyl 3-chloro-3-hydroxypropanoate (PubChem CID 174637826) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-phenylpropyl 3-chloro-3-hydroxypropanoate.

Molecular Properties

Compound Name3-phenylpropyl 3-chloro-3-hydroxypropanoate
PubChem CID174637826
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-phenylpropyl 3-chloro-3-hydroxypropanoate
SMILESO=C(CC(O)Cl)OCCCc1ccccc1
InChIInChI=1S/C12H15ClO3/c13-11(14)9-12(15)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2
InChIKeyASXOUZHGNQZKAX-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
CID 141000752
(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid
CID 101180760
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91710126
4-phenylbutyl butanoate
CID 59678642
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
3-phenylpropyl 4-chlorobenzoate
CID 576426
3-phenylpropyl 4-aminooxy-3,4-dihydroxy-2-oxobutanoate
CID 57196308
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-chloro-3-hydroxypropanoate?
The IUPAC name of 3-phenylpropyl 3-chloro-3-hydroxypropanoate (CID 174637826) is 3-phenylpropyl 3-chloro-3-hydroxypropanoate.
What is the SMILES notation for 3-phenylpropyl 3-chloro-3-hydroxypropanoate?
The canonical SMILES for 3-phenylpropyl 3-chloro-3-hydroxypropanoate is O=C(CC(O)Cl)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 3-chloro-3-hydroxypropanoate?
The InChIKey is ASXOUZHGNQZKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c13-11(14)9-12(15)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2.
What are the key properties of 3-phenylpropyl 3-chloro-3-hydroxypropanoate?
3-phenylpropyl 3-chloro-3-hydroxypropanoate has a molecular weight of 242.70 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-chloro-3-hydroxypropanoate is sourced from PubChem (CID 174637826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).