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

C16H21ClO4 — CID 83959337

IUPAC(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid
SMILESCCOc1cc(OCC)c(/C(=C/CC(=O)O)CC)cc1Cl
InChIInChI=1S/C16H21ClO4/c1-4-11(7-8-16(18)19)12-9-13(17)15(21-6-3)10-14(12)20-5-2/h7,9-10H,4-6,8H2,1-3H3,(H,18,19)/b11-7+
InChIKeyKABSRPXIRGJVDS-YRNVUSSQSA-N
MW312.79 g/mol
LogP4.41
Rot. Bonds8

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

(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid (PubChem CID 83959337) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid
PubChem CID83959337
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid
SMILESCCOc1cc(OCC)c(/C(=C/CC(=O)O)CC)cc1Cl
InChIInChI=1S/C16H21ClO4/c1-4-11(7-8-16(18)19)12-9-13(17)15(21-6-3)10-14(12)20-5-2/h7,9-10H,4-6,8H2,1-3H3,(H,18,19)/b11-7+
InChIKeyKABSRPXIRGJVDS-YRNVUSSQSA-N
XLogP4.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
CID 83959343
(E)-4-(4-ethoxy-2-ethylphenyl)hex-3-enoic acid
CID 83959100
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
CID 83959383
(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid
CID 83958144
4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
CID 105400923
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
2-chloro-1-(4,5-dichloro-2-ethoxyphenyl)ethanone
CID 82553894
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
CID 82295620
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid?
The IUPAC name of (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid (CID 83959337) is (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid.
What is the SMILES notation for (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid?
The canonical SMILES for (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid is CCOc1cc(OCC)c(/C(=C/CC(=O)O)CC)cc1Cl.
What is the InChIKey of (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid?
The InChIKey is KABSRPXIRGJVDS-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-4-11(7-8-16(18)19)12-9-13(17)15(21-6-3)10-14(12)20-5-2/h7,9-10H,4-6,8H2,1-3H3,(H,18,19)/b11-7+.
What are the key properties of (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid?
(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid has a molecular weight of 312.79 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid is sourced from PubChem (CID 83959337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).