(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one

C21H18Cl2O3 — CID 127025747

IUPAC(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1O
InChIInChI=1S/C21H18Cl2O3/c1-26-20-12-14(6-8-19(20)24)10-16-4-2-3-15(21(16)25)9-13-5-7-17(22)18(23)11-13/h5-12,24H,2-4H2,1H3/b15-9+,16-10+
InChIKeyDCVZGKGUZWYYBC-KAVGSWPWSA-N
MW389.28 g/mol
LogP5.93
Rot. Bonds3

About (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 127025747) has the molecular formula C21H18Cl2O3 and a molecular weight of 389.28 g/mol. Its IUPAC name is (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID127025747
Molecular FormulaC21H18Cl2O3
Molecular Weight389.28 g/mol
Exact Mass388.06
IUPAC Name(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1O
InChIInChI=1S/C21H18Cl2O3/c1-26-20-12-14(6-8-19(20)24)10-16-4-2-3-15(21(16)25)9-13-5-7-17(22)18(23)11-13/h5-12,24H,2-4H2,1H3/b15-9+,16-10+
InChIKeyDCVZGKGUZWYYBC-KAVGSWPWSA-N
XLogP5.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458
(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
CID 178017938
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one
CID 20842383
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (CID 127025747) is (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1O.
What is the InChIKey of (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is DCVZGKGUZWYYBC-KAVGSWPWSA-N. The full InChI is InChI=1S/C21H18Cl2O3/c1-26-20-12-14(6-8-19(20)24)10-16-4-2-3-15(21(16)25)9-13-5-7-17(22)18(23)11-13/h5-12,24H,2-4H2,1H3/b15-9+,16-10+.
What are the key properties of (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 389.28 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 127025747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).