ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate

C14H17ClO3 — CID 102538033

IUPACethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(Cl)cc1/C=C/C(=O)OCC
InChIInChI=1S/C14H17ClO3/c1-3-9-18-13-7-6-12(15)10-11(13)5-8-14(16)17-4-2/h5-8,10H,3-4,9H2,1-2H3/b8-5+
InChIKeyVQPULSYZFUSNDQ-VMPITWQZSA-N
MW268.74 g/mol
LogP3.71
Rot. Bonds6

About ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate

ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate (PubChem CID 102538033) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
PubChem CID102538033
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(Cl)cc1/C=C/C(=O)OCC
InChIInChI=1S/C14H17ClO3/c1-3-9-18-13-7-6-12(15)10-11(13)5-8-14(16)17-4-2/h5-8,10H,3-4,9H2,1-2H3/b8-5+
InChIKeyVQPULSYZFUSNDQ-VMPITWQZSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
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CID 78907714
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ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
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ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
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ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
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3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate (CID 102538033) is ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate is CCCOc1ccc(Cl)cc1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate?
The InChIKey is VQPULSYZFUSNDQ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-9-18-13-7-6-12(15)10-11(13)5-8-14(16)17-4-2/h5-8,10H,3-4,9H2,1-2H3/b8-5+.
What are the key properties of ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate?
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate has a molecular weight of 268.74 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102538033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).