3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid

C14H17BrO4 — CID 57360342

IUPAC3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1c(Br)cc(C=CC(=O)O)cc1OCC
InChIInChI=1S/C14H17BrO4/c1-3-7-19-14-11(15)8-10(5-6-13(16)17)9-12(14)18-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyDNTBSHSIVPVBLF-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.73
Rot. Bonds7

About 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid

3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid (PubChem CID 57360342) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
PubChem CID57360342
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1c(Br)cc(C=CC(=O)O)cc1OCC
InChIInChI=1S/C14H17BrO4/c1-3-7-19-14-11(15)8-10(5-6-13(16)17)9-12(14)18-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyDNTBSHSIVPVBLF-UHFFFAOYSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.73
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-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate
CID 42263150
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
(NZ)-N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518761
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid (CID 57360342) is 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid is CCCOc1c(Br)cc(C=CC(=O)O)cc1OCC.
What is the InChIKey of 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid?
The InChIKey is DNTBSHSIVPVBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-7-19-14-11(15)8-10(5-6-13(16)17)9-12(14)18-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid?
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 57360342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).