(E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine

C24H29FN2O2 — CID 129238658

IUPAC(E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine
SMILESC=C/C=c1/ccn(Cc2ccc(/C(=C\C)NOC3CCOCC3)cc2F)/c1=C/C
InChIInChI=1S/C24H29FN2O2/c1-4-7-18-10-13-27(24(18)6-3)17-20-9-8-19(16-22(20)25)23(5-2)26-29-21-11-14-28-15-12-21/h4-10,13,16,21,26H,1,11-12,14-15,17H2,2-3H3/b18-7-,23-5+,24-6+
InChIKeyKYVTVMVEMTZFHU-LXJHSRLHSA-N
MW396.51 g/mol
LogP3.50
Rot. Bonds7

About (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine

(E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine (PubChem CID 129238658) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine
PubChem CID129238658
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name(E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine
SMILESC=C/C=c1/ccn(Cc2ccc(/C(=C\C)NOC3CCOCC3)cc2F)/c1=C/C
InChIInChI=1S/C24H29FN2O2/c1-4-7-18-10-13-27(24(18)6-3)17-20-9-8-19(16-22(20)25)23(5-2)26-29-21-11-14-28-15-12-21/h4-10,13,16,21,26H,1,11-12,14-15,17H2,2-3H3/b18-7-,23-5+,24-6+
InChIKeyKYVTVMVEMTZFHU-LXJHSRLHSA-N
XLogP3.50
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine?
The IUPAC name of (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine (CID 129238658) is (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine.
What is the SMILES notation for (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine?
The canonical SMILES for (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine is C=C/C=c1/ccn(Cc2ccc(/C(=C\C)NOC3CCOCC3)cc2F)/c1=C/C.
What is the InChIKey of (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine?
The InChIKey is KYVTVMVEMTZFHU-LXJHSRLHSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-4-7-18-10-13-27(24(18)6-3)17-20-9-8-19(16-22(20)25)23(5-2)26-29-21-11-14-28-15-12-21/h4-10,13,16,21,26H,1,11-12,14-15,17H2,2-3H3/b18-7-,23-5+,24-6+.
What are the key properties of (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine?
(E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine has a molecular weight of 396.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyrrol-1-yl]methyl]-3-fluorophenyl]-N-(oxan-4-yloxy)prop-1-en-1-amine is sourced from PubChem (CID 129238658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).