(1-chloro-3-phenylpropyl) prop-2-enoate

C12H13ClO2 — CID 174849887

IUPAC(1-chloro-3-phenylpropyl) prop-2-enoate
SMILESC=CC(=O)OC(Cl)CCc1ccccc1
InChIInChI=1S/C12H13ClO2/c1-2-12(14)15-11(13)9-8-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
InChIKeyNLOMFWASPDXMTI-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.91
Rot. Bonds5

About (1-chloro-3-phenylpropyl) prop-2-enoate

(1-chloro-3-phenylpropyl) prop-2-enoate (PubChem CID 174849887) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (1-chloro-3-phenylpropyl) prop-2-enoate.

Molecular Properties

Compound Name(1-chloro-3-phenylpropyl) prop-2-enoate
PubChem CID174849887
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(1-chloro-3-phenylpropyl) prop-2-enoate
SMILESC=CC(=O)OC(Cl)CCc1ccccc1
InChIInChI=1S/C12H13ClO2/c1-2-12(14)15-11(13)9-8-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
InChIKeyNLOMFWASPDXMTI-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658
[2-(2-phenylethylamino)-1-prop-2-enoyloxyethyl] prop-2-enoate
CID 175049317
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
CID 54311286
3,5-dichloro-1,7-diphenylheptan-4-one
CID 56634500
5-hydroxy-7-phenylhept-1-en-3-one
CID 71376612
5-phenylpent-1-en-3-yl 2-iodoacetate
CID 132521058
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
[4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate
CID 88981889
1-chlorododecyl prop-2-enoate;pyridine
CID 146356185
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-phenylpropyl) prop-2-enoate?
The IUPAC name of (1-chloro-3-phenylpropyl) prop-2-enoate (CID 174849887) is (1-chloro-3-phenylpropyl) prop-2-enoate.
What is the SMILES notation for (1-chloro-3-phenylpropyl) prop-2-enoate?
The canonical SMILES for (1-chloro-3-phenylpropyl) prop-2-enoate is C=CC(=O)OC(Cl)CCc1ccccc1.
What is the InChIKey of (1-chloro-3-phenylpropyl) prop-2-enoate?
The InChIKey is NLOMFWASPDXMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-12(14)15-11(13)9-8-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2.
What are the key properties of (1-chloro-3-phenylpropyl) prop-2-enoate?
(1-chloro-3-phenylpropyl) prop-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-phenylpropyl) prop-2-enoate is sourced from PubChem (CID 174849887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).