(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid

C14H16O5 — CID 82161364

IUPAC(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
SMILESCCCOc1cc(/C=C/C(=O)C(=O)O)ccc1OC
InChIInChI=1S/C14H16O5/c1-3-8-19-13-9-10(5-7-12(13)18-2)4-6-11(15)14(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyQGEAHUXCZOLNKX-GQCTYLIASA-N
MW264.28 g/mol
LogP2.15
Rot. Bonds7

About (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid

(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid (PubChem CID 82161364) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
PubChem CID82161364
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
SMILESCCCOc1cc(/C=C/C(=O)C(=O)O)ccc1OC
InChIInChI=1S/C14H16O5/c1-3-8-19-13-9-10(5-7-12(13)18-2)4-6-11(15)14(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyQGEAHUXCZOLNKX-GQCTYLIASA-N
XLogP2.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
2-ethylbutyl 3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 73430570
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948045
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
4-(3-chloroprop-1-enyl)-1-methoxy-2-propoxybenzene
CID 79323774

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid (CID 82161364) is (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid is CCCOc1cc(/C=C/C(=O)C(=O)O)ccc1OC.
What is the InChIKey of (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid?
The InChIKey is QGEAHUXCZOLNKX-GQCTYLIASA-N. The full InChI is InChI=1S/C14H16O5/c1-3-8-19-13-9-10(5-7-12(13)18-2)4-6-11(15)14(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid?
(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 82161364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).