(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid

C14H15ClO5 — CID 43516853

IUPAC(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OC/C=C/Cl
InChIInChI=1S/C14H15ClO5/c1-18-11-8-10(4-5-13(16)17)9-12(19-2)14(11)20-7-3-6-15/h3-6,8-9H,7H2,1-2H3,(H,16,17)/b5-4+,6-3+
InChIKeyFCAQECOQBNYAKR-UTTVJGTNSA-N
MW298.72 g/mol
LogP2.93
Rot. Bonds7

About (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 43516853) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID43516853
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OC/C=C/Cl
InChIInChI=1S/C14H15ClO5/c1-18-11-8-10(4-5-13(16)17)9-12(19-2)14(11)20-7-3-6-15/h3-6,8-9H,7H2,1-2H3,(H,16,17)/b5-4+,6-3+
InChIKeyFCAQECOQBNYAKR-UTTVJGTNSA-N
XLogP2.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 89033467
(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
CID 29018429
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid (CID 43516853) is (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(OC)c1OC/C=C/Cl.
What is the InChIKey of (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is FCAQECOQBNYAKR-UTTVJGTNSA-N. The full InChI is InChI=1S/C14H15ClO5/c1-18-11-8-10(4-5-13(16)17)9-12(19-2)14(11)20-7-3-6-15/h3-6,8-9H,7H2,1-2H3,(H,16,17)/b5-4+,6-3+.
What are the key properties of (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 298.72 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 43516853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).