(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one

C21H18Cl2O — CID 98105115

IUPAC(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
SMILESO=C1/C(=C\c2ccccc2Cl)CCCC/C1=C/c1ccccc1Cl
InChIInChI=1S/C21H18Cl2O/c22-19-11-5-3-7-15(19)13-17-9-1-2-10-18(21(17)24)14-16-8-4-6-12-20(16)23/h3-8,11-14H,1-2,9-10H2/b17-13-,18-14-
InChIKeySHLLNPTZMBSFFR-JTFWXBGUSA-N
MW357.28 g/mol
LogP6.60
Rot. Bonds2

About (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one

(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one (PubChem CID 98105115) has the molecular formula C21H18Cl2O and a molecular weight of 357.28 g/mol. Its IUPAC name is (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
PubChem CID98105115
Molecular FormulaC21H18Cl2O
Molecular Weight357.28 g/mol
Exact Mass356.07
IUPAC Name(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
SMILESO=C1/C(=C\c2ccccc2Cl)CCCC/C1=C/c1ccccc1Cl
InChIInChI=1S/C21H18Cl2O/c22-19-11-5-3-7-15(19)13-17-9-1-2-10-18(21(17)24)14-16-8-4-6-12-20(16)23/h3-8,11-14H,1-2,9-10H2/b17-13-,18-14-
InChIKeySHLLNPTZMBSFFR-JTFWXBGUSA-N
XLogP6.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.28
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
CID 5374995
(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one
CID 24938432
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(NZ)-N-[(2Z)-2-[(2-chlorophenyl)methylidene]cyclohexylidene]hydroxylamine
CID 5375595
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418
2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
3-[(2-chlorophenyl)methylidene]piperidin-4-one
CID 175300543
2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one
CID 2799503
(2E)-2-[(2-chlorophenyl)methylidene]-3H-inden-1-one
CID 2305460
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695

Frequently Asked Questions

What is the IUPAC name of (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one?
The IUPAC name of (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one (CID 98105115) is (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one.
What is the SMILES notation for (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one?
The canonical SMILES for (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one is O=C1/C(=C\c2ccccc2Cl)CCCC/C1=C/c1ccccc1Cl.
What is the InChIKey of (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one?
The InChIKey is SHLLNPTZMBSFFR-JTFWXBGUSA-N. The full InChI is InChI=1S/C21H18Cl2O/c22-19-11-5-3-7-15(19)13-17-9-1-2-10-18(21(17)24)14-16-8-4-6-12-20(16)23/h3-8,11-14H,1-2,9-10H2/b17-13-,18-14-.
What are the key properties of (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one?
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one has a molecular weight of 357.28 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one is sourced from PubChem (CID 98105115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).