(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid

C14H17ClO4 — CID 113277033

IUPAC(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
SMILESCCOCCCOc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C14H17ClO4/c1-2-18-9-4-10-19-13-6-3-5-12(15)11(13)7-8-14(16)17/h3,5-8H,2,4,9-10H2,1H3,(H,16,17)/b8-7+
InChIKeyNSIQWGJSRZDRHD-BQYQJAHWSA-N
MW284.74 g/mol
LogP3.24
Rot. Bonds8

About (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid (PubChem CID 113277033) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
PubChem CID113277033
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
SMILESCCOCCCOc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C14H17ClO4/c1-2-18-9-4-10-19-13-6-3-5-12(15)11(13)7-8-14(16)17/h3,5-8H,2,4,9-10H2,1H3,(H,16,17)/b8-7+
InChIKeyNSIQWGJSRZDRHD-BQYQJAHWSA-N
XLogP3.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-[2-chloro-6-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 114321206
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003847
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321133
(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43263629
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid (CID 113277033) is (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid is CCOCCCOc1cccc(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid?
The InChIKey is NSIQWGJSRZDRHD-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-2-18-9-4-10-19-13-6-3-5-12(15)11(13)7-8-14(16)17/h3,5-8H,2,4,9-10H2,1H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113277033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).