[(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate

C21H31ClO3 — CID 102199475

IUPAC[(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](/C=C/c1ccc(OC)cc1)CCl
InChIInChI=1S/C21H31ClO3/c1-3-4-5-6-7-8-9-10-21(23)25-20(17-22)16-13-18-11-14-19(24-2)15-12-18/h11-16,20H,3-10,17H2,1-2H3/b16-13+/t20-/m0/s1
InChIKeyDTHDLMZFCBUDDG-YFIXDKARSA-N
MW366.93 g/mol
LogP6.00
Rot. Bonds13

About [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate

[(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate (PubChem CID 102199475) has the molecular formula C21H31ClO3 and a molecular weight of 366.93 g/mol. Its IUPAC name is [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate.

Molecular Properties

Compound Name[(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate
PubChem CID102199475
Molecular FormulaC21H31ClO3
Molecular Weight366.93 g/mol
Exact Mass366.20
IUPAC Name[(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](/C=C/c1ccc(OC)cc1)CCl
InChIInChI=1S/C21H31ClO3/c1-3-4-5-6-7-8-9-10-21(23)25-20(17-22)16-13-18-11-14-19(24-2)15-12-18/h11-16,20H,3-10,17H2,1-2H3/b16-13+/t20-/m0/s1
InChIKeyDTHDLMZFCBUDDG-YFIXDKARSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.93
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate
CID 6448212
(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol
CID 102199471
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
CID 10734555
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1,4-dimethoxybenzene;octan-3-one
CID 174621330

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate?
The IUPAC name of [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate (CID 102199475) is [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate.
What is the SMILES notation for [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate?
The canonical SMILES for [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate is CCCCCCCCCC(=O)O[C@@H](/C=C/c1ccc(OC)cc1)CCl.
What is the InChIKey of [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate?
The InChIKey is DTHDLMZFCBUDDG-YFIXDKARSA-N. The full InChI is InChI=1S/C21H31ClO3/c1-3-4-5-6-7-8-9-10-21(23)25-20(17-22)16-13-18-11-14-19(24-2)15-12-18/h11-16,20H,3-10,17H2,1-2H3/b16-13+/t20-/m0/s1.
What are the key properties of [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate?
[(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate has a molecular weight of 366.93 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate is sourced from PubChem (CID 102199475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).