3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid

C14H16O5 — CID 54425724

IUPAC3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
SMILESCCOC(=O)C(=Cc1cccc(OC)c1)CC(=O)O
InChIInChI=1S/C14H16O5/c1-3-19-14(17)11(9-13(15)16)7-10-5-4-6-12(8-10)18-2/h4-8H,3,9H2,1-2H3,(H,15,16)
InChIKeyWDYBBOMFFVRHOM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.12
Rot. Bonds6

About 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid

3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid (PubChem CID 54425724) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
PubChem CID54425724
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
SMILESCCOC(=O)C(=Cc1cccc(OC)c1)CC(=O)O
InChIInChI=1S/C14H16O5/c1-3-19-14(17)11(9-13(15)16)7-10-5-4-6-12(8-10)18-2/h4-8H,3,9H2,1-2H3,(H,15,16)
InChIKeyWDYBBOMFFVRHOM-UHFFFAOYSA-N
XLogP2.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.12
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

benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
methyl 2-amino-3-(3-methoxyphenyl)prop-2-enoate
CID 141072187
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
CID 3577559
hexyl 2-[(3-methoxyphenyl)methylidene]butanoate
CID 174848195
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 117059022
1-[(Z)-2-ethoxy-3-fluoroprop-1-enyl]-3-methoxybenzene
CID 20530618

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid?
The IUPAC name of 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid (CID 54425724) is 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid?
The canonical SMILES for 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid is CCOC(=O)C(=Cc1cccc(OC)c1)CC(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid?
The InChIKey is WDYBBOMFFVRHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-19-14(17)11(9-13(15)16)7-10-5-4-6-12(8-10)18-2/h4-8H,3,9H2,1-2H3,(H,15,16).
What are the key properties of 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid?
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 54425724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).