1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene

C21H21ClF2O — CID 89391109

IUPAC1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene
SMILESC=C(C)/C(=C\c1ccc(OC(F)F)cc1C)Cc1cc(C)ccc1Cl
InChIInChI=1S/C21H21ClF2O/c1-13(2)17(12-18-9-14(3)5-8-20(18)22)11-16-6-7-19(10-15(16)4)25-21(23)24/h5-11,21H,1,12H2,2-4H3/b17-11-
InChIKeyDMJDSINMHPIDGD-BOPFTXTBSA-N
MW362.85 g/mol
LogP6.76
Rot. Bonds6

About 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene

1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene (PubChem CID 89391109) has the molecular formula C21H21ClF2O and a molecular weight of 362.85 g/mol. Its IUPAC name is 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene
PubChem CID89391109
Molecular FormulaC21H21ClF2O
Molecular Weight362.85 g/mol
Exact Mass362.12
IUPAC Name1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene
SMILESC=C(C)/C(=C\c1ccc(OC(F)F)cc1C)Cc1cc(C)ccc1Cl
InChIInChI=1S/C21H21ClF2O/c1-13(2)17(12-18-9-14(3)5-8-20(18)22)11-16-6-7-19(10-15(16)4)25-21(23)24/h5-11,21H,1,12H2,2-4H3/b17-11-
InChIKeyDMJDSINMHPIDGD-BOPFTXTBSA-N
XLogP6.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.85
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene?
The IUPAC name of 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene (CID 89391109) is 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene?
The canonical SMILES for 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene is C=C(C)/C(=C\c1ccc(OC(F)F)cc1C)Cc1cc(C)ccc1Cl.
What is the InChIKey of 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene?
The InChIKey is DMJDSINMHPIDGD-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H21ClF2O/c1-13(2)17(12-18-9-14(3)5-8-20(18)22)11-16-6-7-19(10-15(16)4)25-21(23)24/h5-11,21H,1,12H2,2-4H3/b17-11-.
What are the key properties of 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene?
1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene has a molecular weight of 362.85 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(2Z)-2-[[4-(difluoromethoxy)-2-methylphenyl]methylidene]-3-methylbut-3-enyl]-4-methylbenzene is sourced from PubChem (CID 89391109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).