diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate

C20H27ClO4 — CID 44820576

IUPACdiethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate
SMILESC=CCC(CC(CC(Cl)C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C20H27ClO4/c1-4-10-16(15-11-8-7-9-12-15)13-17(19(22)24-5-2)14-18(21)20(23)25-6-3/h4,7-9,11-12,16-18H,1,5-6,10,13-14H2,2-3H3
InChIKeyLVUSAGHIMCTCPY-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.48
Rot. Bonds11

About diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate

diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate (PubChem CID 44820576) has the molecular formula C20H27ClO4 and a molecular weight of 366.89 g/mol. Its IUPAC name is diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate
PubChem CID44820576
Molecular FormulaC20H27ClO4
Molecular Weight366.89 g/mol
Exact Mass366.16
IUPAC Namediethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate
SMILESC=CCC(CC(CC(Cl)C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C20H27ClO4/c1-4-10-16(15-11-8-7-9-12-15)13-17(19(22)24-5-2)14-18(21)20(23)25-6-3/h4,7-9,11-12,16-18H,1,5-6,10,13-14H2,2-3H3
InChIKeyLVUSAGHIMCTCPY-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenylhex-5-enoate
CID 11481375
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CID 15921970
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CID 11746930
(5R)-7-phenyldec-9-en-5-ol
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tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
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CID 102386384
oct-1-en-4-ylbenzene
CID 22247233
hepta-1,6-dien-4-ylbenzene;phthalic acid
CID 66933649
diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate
CID 67605035
ethyl (2R,3R)-3-[bis(prop-2-enyl)amino]-2-hydroxy-3-phenylpropanoate
CID 11403533
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863

Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate?
The IUPAC name of diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate (CID 44820576) is diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate.
What is the SMILES notation for diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate?
The canonical SMILES for diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate is C=CCC(CC(CC(Cl)C(=O)OCC)C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate?
The InChIKey is LVUSAGHIMCTCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClO4/c1-4-10-16(15-11-8-7-9-12-15)13-17(19(22)24-5-2)14-18(21)20(23)25-6-3/h4,7-9,11-12,16-18H,1,5-6,10,13-14H2,2-3H3.
What are the key properties of diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate?
diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate has a molecular weight of 366.89 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate is sourced from PubChem (CID 44820576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).