(2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one

C20H22FNO — CID 134319210

IUPAC(2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1C/C(=C\N(C)C)C(=O)c2ccccc21
InChIInChI=1S/C20H22FNO/c1-5-6-11-19(21)14(2)18-12-15(13-22(3)4)20(23)17-10-8-7-9-16(17)18/h5-11,13,18H,2,12H2,1,3-4H3/b6-5-,15-13+,19-11+/t18-/m0/s1
InChIKeyRBSLMJFCIFTCDV-PZCHXCAFSA-N
MW311.40 g/mol
LogP4.79
Rot. Bonds4

About (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one

(2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one (PubChem CID 134319210) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one
PubChem CID134319210
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name(2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1C/C(=C\N(C)C)C(=O)c2ccccc21
InChIInChI=1S/C20H22FNO/c1-5-6-11-19(21)14(2)18-12-15(13-22(3)4)20(23)17-10-8-7-9-16(17)18/h5-11,13,18H,2,12H2,1,3-4H3/b6-5-,15-13+,19-11+/t18-/m0/s1
InChIKeyRBSLMJFCIFTCDV-PZCHXCAFSA-N
XLogP4.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one (CID 134319210) is (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one is C=C(/C(F)=C\C=C/C)[C@@H]1C/C(=C\N(C)C)C(=O)c2ccccc21.
What is the InChIKey of (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one?
The InChIKey is RBSLMJFCIFTCDV-PZCHXCAFSA-N. The full InChI is InChI=1S/C20H22FNO/c1-5-6-11-19(21)14(2)18-12-15(13-22(3)4)20(23)17-10-8-7-9-16(17)18/h5-11,13,18H,2,12H2,1,3-4H3/b6-5-,15-13+,19-11+/t18-/m0/s1.
What are the key properties of (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one?
(2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one has a molecular weight of 311.40 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R)-2-(dimethylaminomethylidene)-4-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134319210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).