2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid

C18H18O4 — CID 69009380

IUPAC2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCCOC(=Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H18O4/c1-2-21-17(18(19)20)12-15-9-6-10-16(11-15)22-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3,(H,19,20)
InChIKeyHCLKUMLRXZPENI-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.73
Rot. Bonds7

About 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid

2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 69009380) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID69009380
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCCOC(=Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H18O4/c1-2-21-17(18(19)20)12-15-9-6-10-16(11-15)22-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3,(H,19,20)
InChIKeyHCLKUMLRXZPENI-UHFFFAOYSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyprop-1-enyl)-3-phenylmethoxybenzene
CID 57058324
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470
ethyl 4-(3-phenylmethoxyphenyl)but-3-enoate
CID 170797112
2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde
CID 173269771
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 24721025
ethanamine;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177701
(Z)-2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 22708434
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177580
(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 22557668

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid (CID 69009380) is 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid is CCOC(=Cc1cccc(OCc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is HCLKUMLRXZPENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-2-21-17(18(19)20)12-15-9-6-10-16(11-15)22-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3,(H,19,20).
What are the key properties of 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid?
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 298.34 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 2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 69009380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).