(1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol

C24H28F3NO — CID 166864768

IUPAC(1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol
SMILESC=C(/C=C(\C(C)C)C(F)(F)F)/C1=C/C=N/C(C)=C(/O)c2c(C)cc(C)cc2CC1
InChIInChI=1S/C24H28F3NO/c1-14(2)21(24(25,26)27)13-16(4)19-7-8-20-12-15(3)11-17(5)22(20)23(29)18(6)28-10-9-19/h9-14,29H,4,7-8H2,1-3,5-6H3/b19-9+,21-13+,23-18+,28-10+
InChIKeyHGAOXEPWXKWDPX-WCUDMQIMSA-N
MW403.49 g/mol
LogP7.19
Rot. Bonds3

About (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol

(1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol (PubChem CID 166864768) has the molecular formula C24H28F3NO and a molecular weight of 403.49 g/mol. Its IUPAC name is (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol.

Molecular Properties

Compound Name(1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol
PubChem CID166864768
Molecular FormulaC24H28F3NO
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name(1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol
SMILESC=C(/C=C(\C(C)C)C(F)(F)F)/C1=C/C=N/C(C)=C(/O)c2c(C)cc(C)cc2CC1
InChIInChI=1S/C24H28F3NO/c1-14(2)21(24(25,26)27)13-16(4)19-7-8-20-12-15(3)11-17(5)22(20)23(29)18(6)28-10-9-19/h9-14,29H,4,7-8H2,1-3,5-6H3/b19-9+,21-13+,23-18+,28-10+
InChIKeyHGAOXEPWXKWDPX-WCUDMQIMSA-N
XLogP7.19
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol?
The IUPAC name of (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol (CID 166864768) is (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol.
What is the SMILES notation for (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol?
The canonical SMILES for (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol is C=C(/C=C(\C(C)C)C(F)(F)F)/C1=C/C=N/C(C)=C(/O)c2c(C)cc(C)cc2CC1.
What is the InChIKey of (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol?
The InChIKey is HGAOXEPWXKWDPX-WCUDMQIMSA-N. The full InChI is InChI=1S/C24H28F3NO/c1-14(2)21(24(25,26)27)13-16(4)19-7-8-20-12-15(3)11-17(5)22(20)23(29)18(6)28-10-9-19/h9-14,29H,4,7-8H2,1-3,5-6H3/b19-9+,21-13+,23-18+,28-10+.
What are the key properties of (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol?
(1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol has a molecular weight of 403.49 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol is sourced from PubChem (CID 166864768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).