(3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one

C17H20F2N2O — CID 142206003

IUPAC(3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one
SMILESC/C=C\C(C(=O)Cc1nc2c([nH]1)CCCC2C)=C(F)/C=C/F
InChIInChI=1S/C17H20F2N2O/c1-3-5-12(13(19)8-9-18)15(22)10-16-20-14-7-4-6-11(2)17(14)21-16/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,20,21)/b5-3-,9-8+,13-12-
InChIKeyYSFNCXMGDUAUNN-NVZQOVKISA-N
MW306.36 g/mol
LogP4.24
Rot. Bonds5

About (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one

(3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one (PubChem CID 142206003) has the molecular formula C17H20F2N2O and a molecular weight of 306.36 g/mol. Its IUPAC name is (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one
PubChem CID142206003
Molecular FormulaC17H20F2N2O
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one
SMILESC/C=C\C(C(=O)Cc1nc2c([nH]1)CCCC2C)=C(F)/C=C/F
InChIInChI=1S/C17H20F2N2O/c1-3-5-12(13(19)8-9-18)15(22)10-16-20-14-7-4-6-11(2)17(14)21-16/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,20,21)/b5-3-,9-8+,13-12-
InChIKeyYSFNCXMGDUAUNN-NVZQOVKISA-N
XLogP4.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one
CID 142205984
2-methyl-5-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one
CID 108103467
1-methyl-4-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]pyridin-2-one
CID 108107355
6-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 108111312
3-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1H-pyridin-4-one
CID 136813000
3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one
CID 83858417
2-methyl-5-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-pyridin-4-one
CID 108103460
5-(6-ethyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-methyl-1H-pyridin-4-one
CID 108103473
5-(4,6-dimethyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-methyl-1H-pyridin-4-one
CID 108103476
4-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 108107353
6-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 108111306
6-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 108111316

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one (CID 142206003) is (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one is C/C=C\C(C(=O)Cc1nc2c([nH]1)CCCC2C)=C(F)/C=C/F.
What is the InChIKey of (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one?
The InChIKey is YSFNCXMGDUAUNN-NVZQOVKISA-N. The full InChI is InChI=1S/C17H20F2N2O/c1-3-5-12(13(19)8-9-18)15(22)10-16-20-14-7-4-6-11(2)17(14)21-16/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,20,21)/b5-3-,9-8+,13-12-.
What are the key properties of (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one?
(3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one has a molecular weight of 306.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4,6-difluoro-1-(4-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one is sourced from PubChem (CID 142206003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).