(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid

C20H20O5 — CID 59590470

IUPAC(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
SMILESCCOC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC(=O)O
InChIInChI=1S/C20H20O5/c1-2-24-20(23)17(13-19(21)22)11-16-9-6-10-18(12-16)25-14-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3,(H,21,22)/b17-11+
InChIKeyMIAZBDLCLBBNMU-GZTJUZNOSA-N
MW340.38 g/mol
LogP3.69
Rot. Bonds8

About (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid

(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid (PubChem CID 59590470) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
PubChem CID59590470
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
SMILESCCOC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC(=O)O
InChIInChI=1S/C20H20O5/c1-2-24-20(23)17(13-19(21)22)11-16-9-6-10-18(12-16)25-14-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3,(H,21,22)/b17-11+
InChIKeyMIAZBDLCLBBNMU-GZTJUZNOSA-N
XLogP3.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
1-(2-ethoxyprop-1-enyl)-3-phenylmethoxybenzene
CID 57058324
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
ethyl 4-(3-phenylmethoxyphenyl)but-3-enoate
CID 170797112
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid (CID 59590470) is (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid is CCOC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC(=O)O.
What is the InChIKey of (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid?
The InChIKey is MIAZBDLCLBBNMU-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-24-20(23)17(13-19(21)22)11-16-9-6-10-18(12-16)25-14-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3,(H,21,22)/b17-11+.
What are the key properties of (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid?
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 59590470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).