4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide

C24H32FNO2 — CID 88696645

IUPAC4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1/C(F)=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C24H32FNO2/c1-16-9-8-14-24(3,4)20(16)13-10-17(2)22(25)19-12-11-18(15-21(19)28-7)23(27)26(5)6/h10-13,15H,8-9,14H2,1-7H3/b13-10+,22-17-
InChIKeyBJJYRNNJCFFXRN-JKZRZBHDSA-N
MW385.52 g/mol
LogP6.18
Rot. Bonds5

About 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide

4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 88696645) has the molecular formula C24H32FNO2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide
PubChem CID88696645
Molecular FormulaC24H32FNO2
Molecular Weight385.52 g/mol
Exact Mass385.24
IUPAC Name4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1/C(F)=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C24H32FNO2/c1-16-9-8-14-24(3,4)20(16)13-10-17(2)22(25)19-12-11-18(15-21(19)28-7)23(27)26(5)6/h10-13,15H,8-9,14H2,1-7H3/b13-10+,22-17-
InChIKeyBJJYRNNJCFFXRN-JKZRZBHDSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide (CID 88696645) is 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)ccc1/C(F)=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide?
The InChIKey is BJJYRNNJCFFXRN-JKZRZBHDSA-N. The full InChI is InChI=1S/C24H32FNO2/c1-16-9-8-14-24(3,4)20(16)13-10-17(2)22(25)19-12-11-18(15-21(19)28-7)23(27)26(5)6/h10-13,15H,8-9,14H2,1-7H3/b13-10+,22-17-.
What are the key properties of 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide?
4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 385.52 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 88696645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).