(4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane

C16H21ClO — CID 139470949

IUPAC(4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane
SMILESCc1ccc(/C=C2/CCC(C)OC(C)C2)c(Cl)c1
InChIInChI=1S/C16H21ClO/c1-11-4-7-15(16(17)8-11)10-14-6-5-12(2)18-13(3)9-14/h4,7-8,10,12-13H,5-6,9H2,1-3H3/b14-10-
InChIKeyDCGHUHYEDMOCRC-UVTDQMKNSA-N
MW264.80 g/mol
LogP5.01
Rot. Bonds1

About (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane

(4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane (PubChem CID 139470949) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane
PubChem CID139470949
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name(4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane
SMILESCc1ccc(/C=C2/CCC(C)OC(C)C2)c(Cl)c1
InChIInChI=1S/C16H21ClO/c1-11-4-7-15(16(17)8-11)10-14-6-5-12(2)18-13(3)9-14/h4,7-8,10,12-13H,5-6,9H2,1-3H3/b14-10-
InChIKeyDCGHUHYEDMOCRC-UVTDQMKNSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.80
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3Z)-3-[(2-chloro-4-methylphenyl)methylidene]cyclopentan-1-amine
CID 106870888
2-chloro-1-(3-chloroprop-1-enyl)-4-methylbenzene
CID 169476893
4-(2-chloro-4-methylphenyl)but-3-en-1-ol
CID 170476087
2-bromo-1-(cyclopropylidenemethyl)-4-methylbenzene
CID 139257352
2-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164643894
4-[2-(2-chloro-4-methylphenyl)ethenyl]pyridine
CID 176726563
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-methyloxolan-2-yl)ethanamine
CID 106866357
2-chloro-1-cyclopropyl-4-methylbenzene;ethane
CID 144845511
(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 58465465
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene
CID 158714842
1-(2-chloroethenyl)-2,4-dimethylbenzene
CID 54480012

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane?
The IUPAC name of (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane (CID 139470949) is (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane.
What is the SMILES notation for (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane?
The canonical SMILES for (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane is Cc1ccc(/C=C2/CCC(C)OC(C)C2)c(Cl)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane?
The InChIKey is DCGHUHYEDMOCRC-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H21ClO/c1-11-4-7-15(16(17)8-11)10-14-6-5-12(2)18-13(3)9-14/h4,7-8,10,12-13H,5-6,9H2,1-3H3/b14-10-.
What are the key properties of (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane?
(4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane has a molecular weight of 264.80 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-4-methylphenyl)methylidene]-2,7-dimethyloxepane is sourced from PubChem (CID 139470949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).