(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid

C15H19ClO4 — CID 83959383

IUPAC(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
SMILESCCOc1cc(Cl)c(/C(=C/C(=O)O)CC)cc1OCC
InChIInChI=1S/C15H19ClO4/c1-4-10(7-15(17)18)11-8-13(19-5-2)14(20-6-3)9-12(11)16/h7-9H,4-6H2,1-3H3,(H,17,18)/b10-7+
InChIKeyCKVIKIVHBGORMU-JXMROGBWSA-N
MW298.77 g/mol
LogP4.02
Rot. Bonds7

About (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid

(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid (PubChem CID 83959383) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
PubChem CID83959383
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
SMILESCCOc1cc(Cl)c(/C(=C/C(=O)O)CC)cc1OCC
InChIInChI=1S/C15H19ClO4/c1-4-10(7-15(17)18)11-8-13(19-5-2)14(20-6-3)9-12(11)16/h7-9H,4-6H2,1-3H3,(H,17,18)/b10-7+
InChIKeyCKVIKIVHBGORMU-JXMROGBWSA-N
XLogP4.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid
CID 83949963
(E)-3-(2,3-diethoxyphenyl)pent-2-enoic acid
CID 83950039
1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one
CID 83959394
(2-chloro-4,5-diethoxyphenyl)-phenylmethanone
CID 43340750
2-chloro-4,5-diethoxybenzamide
CID 82268164
1-(2-chloro-4,5-diethoxyphenyl)-2-methylpropan-1-one
CID 43340747
2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one
CID 63386249
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid
CID 83959337
(2-chloro-4,5-diethoxyphenyl)-(2-methylcyclopropyl)methanone
CID 43162240
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
(4-aminophenyl)-(2-chloro-4,5-diethoxyphenyl)methanone
CID 82268169

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid (CID 83959383) is (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid is CCOc1cc(Cl)c(/C(=C/C(=O)O)CC)cc1OCC.
What is the InChIKey of (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid?
The InChIKey is CKVIKIVHBGORMU-JXMROGBWSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-4-10(7-15(17)18)11-8-13(19-5-2)14(20-6-3)9-12(11)16/h7-9H,4-6H2,1-3H3,(H,17,18)/b10-7+.
What are the key properties of (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid?
(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid has a molecular weight of 298.77 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid is sourced from PubChem (CID 83959383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).