(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one

C25H28O7 — CID 19577762

IUPAC(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2/CC/C(=C\c3ccc(OCCO)c(OC)c3)C2=O)ccc1OCCO
InChIInChI=1S/C25H28O7/c1-29-23-15-17(3-7-21(23)31-11-9-26)13-19-5-6-20(25(19)28)14-18-4-8-22(32-12-10-27)24(16-18)30-2/h3-4,7-8,13-16,26-27H,5-6,9-12H2,1-2H3/b19-13-,20-14+
InChIKeyPGWQQIFDEYGVQV-LRVMPXQBSA-N
MW440.49 g/mol
LogP3.28
Rot. Bonds10

About (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one

(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one (PubChem CID 19577762) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
PubChem CID19577762
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2/CC/C(=C\c3ccc(OCCO)c(OC)c3)C2=O)ccc1OCCO
InChIInChI=1S/C25H28O7/c1-29-23-15-17(3-7-21(23)31-11-9-26)13-19-5-6-20(25(19)28)14-18-4-8-22(32-12-10-27)24(16-18)30-2/h3-4,7-8,13-16,26-27H,5-6,9-12H2,1-2H3/b19-13-,20-14+
InChIKeyPGWQQIFDEYGVQV-LRVMPXQBSA-N
XLogP3.28
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
CID 127034968
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
CID 155530851
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(2E,5E)-2-[(3,4-dimethoxyphenyl)methylidene]-5-[(2Z)-2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
CID 6255693
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one (CID 19577762) is (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one is COc1cc(/C=C2/CC/C(=C\c3ccc(OCCO)c(OC)c3)C2=O)ccc1OCCO.
What is the InChIKey of (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one?
The InChIKey is PGWQQIFDEYGVQV-LRVMPXQBSA-N. The full InChI is InChI=1S/C25H28O7/c1-29-23-15-17(3-7-21(23)31-11-9-26)13-19-5-6-20(25(19)28)14-18-4-8-22(32-12-10-27)24(16-18)30-2/h3-4,7-8,13-16,26-27H,5-6,9-12H2,1-2H3/b19-13-,20-14+.
What are the key properties of (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one?
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one has a molecular weight of 440.49 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 19577762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).