(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

C27H36O8 — CID 68724153

IUPAC(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(\OCC)C(=O)O)ccc1OCCc1ccc(OCOCCOC)cc1
InChIInChI=1S/C27H36O8/c1-4-6-14-33-25-18-22(19-26(27(28)29)32-5-2)9-12-24(25)34-15-13-21-7-10-23(11-8-21)35-20-31-17-16-30-3/h7-12,18-19H,4-6,13-17,20H2,1-3H3,(H,28,29)/b26-19-
InChIKeyKAAHKUGPZYKINY-XHPQRKPJSA-N
MW488.58 g/mol
LogP4.95
Rot. Bonds18

About (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (PubChem CID 68724153) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
PubChem CID68724153
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(\OCC)C(=O)O)ccc1OCCc1ccc(OCOCCOC)cc1
InChIInChI=1S/C27H36O8/c1-4-6-14-33-25-18-22(19-26(27(28)29)32-5-2)9-12-24(25)34-15-13-21-7-10-23(11-8-21)35-20-31-17-16-30-3/h7-12,18-19H,4-6,13-17,20H2,1-3H3,(H,28,29)/b26-19-
InChIKeyKAAHKUGPZYKINY-XHPQRKPJSA-N
XLogP4.95
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 25164457
(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68602566
(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68601187
3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 173096407
3-[3-butoxy-4-[2-(2-butylsulfonyloxy-3-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 173096341
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68601181
3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
CID 68720578
2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91428034
methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
CID 86626090
2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91598844
(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid
CID 25164656
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The IUPAC name of (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (CID 68724153) is (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is CCCCOc1cc(/C=C(\OCC)C(=O)O)ccc1OCCc1ccc(OCOCCOC)cc1.
What is the InChIKey of (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The InChIKey is KAAHKUGPZYKINY-XHPQRKPJSA-N. The full InChI is InChI=1S/C27H36O8/c1-4-6-14-33-25-18-22(19-26(27(28)29)32-5-2)9-12-24(25)34-15-13-21-7-10-23(11-8-21)35-20-31-17-16-30-3/h7-12,18-19H,4-6,13-17,20H2,1-3H3,(H,28,29)/b26-19-.
What are the key properties of (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid has a molecular weight of 488.58 g/mol, XLogP of 4.95, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 68724153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).