N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine

C27H36FNO — CID 134292923

IUPACN-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine
SMILESCC/C(=C\C(C)CC)C(C)ONC1=CC(/C=C(\C)c2ccc(F)cc2)=C(C)CC=C1
InChIInChI=1S/C27H36FNO/c1-7-19(3)16-23(8-2)22(6)30-29-27-11-9-10-20(4)25(18-27)17-21(5)24-12-14-26(28)15-13-24/h9,11-19,22,29H,7-8,10H2,1-6H3/b21-17+,23-16+
InChIKeyHTUWNGUICCDPRG-XOMTYMKISA-N
MW409.59 g/mol
LogP7.68
Rot. Bonds9

About N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine

N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 134292923) has the molecular formula C27H36FNO and a molecular weight of 409.59 g/mol. Its IUPAC name is N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound NameN-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID134292923
Molecular FormulaC27H36FNO
Molecular Weight409.59 g/mol
Exact Mass409.28
IUPAC NameN-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine
SMILESCC/C(=C\C(C)CC)C(C)ONC1=CC(/C=C(\C)c2ccc(F)cc2)=C(C)CC=C1
InChIInChI=1S/C27H36FNO/c1-7-19(3)16-23(8-2)22(6)30-29-27-11-9-10-20(4)25(18-27)17-21(5)24-12-14-26(28)15-13-24/h9,11-19,22,29H,7-8,10H2,1-6H3/b21-17+,23-16+
InChIKeyHTUWNGUICCDPRG-XOMTYMKISA-N
XLogP7.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine (CID 134292923) is N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine is CC/C(=C\C(C)CC)C(C)ONC1=CC(/C=C(\C)c2ccc(F)cc2)=C(C)CC=C1.
What is the InChIKey of N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is HTUWNGUICCDPRG-XOMTYMKISA-N. The full InChI is InChI=1S/C27H36FNO/c1-7-19(3)16-23(8-2)22(6)30-29-27-11-9-10-20(4)25(18-27)17-21(5)24-12-14-26(28)15-13-24/h9,11-19,22,29H,7-8,10H2,1-6H3/b21-17+,23-16+.
What are the key properties of N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine?
N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 409.59 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-ethyl-5-methylhept-3-en-2-yl]oxy-3-[(E)-2-(4-fluorophenyl)prop-1-enyl]-4-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 134292923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).