(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one

C23H31NO2 — CID 110176514

IUPAC(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one
SMILESCC1=C(/C=C/C(=O)CCNC(C)C(O)c2ccccc2)C(C)(C)CC=C1
InChIInChI=1S/C23H31NO2/c1-17-9-8-15-23(3,4)21(17)13-12-20(25)14-16-24-18(2)22(26)19-10-6-5-7-11-19/h5-13,18,22,24,26H,14-16H2,1-4H3/b13-12+
InChIKeyCSPGAJWSYOCJIC-OUKQBFOZSA-N
MW353.51 g/mol
LogP4.52
Rot. Bonds8

About (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one

(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one (PubChem CID 110176514) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one
PubChem CID110176514
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one
SMILESCC1=C(/C=C/C(=O)CCNC(C)C(O)c2ccccc2)C(C)(C)CC=C1
InChIInChI=1S/C23H31NO2/c1-17-9-8-15-23(3,4)21(17)13-12-20(25)14-16-24-18(2)22(26)19-10-6-5-7-11-19/h5-13,18,22,24,26H,14-16H2,1-4H3/b13-12+
InChIKeyCSPGAJWSYOCJIC-OUKQBFOZSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one (CID 110176514) is (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one is CC1=C(/C=C/C(=O)CCNC(C)C(O)c2ccccc2)C(C)(C)CC=C1.
What is the InChIKey of (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one?
The InChIKey is CSPGAJWSYOCJIC-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H31NO2/c1-17-9-8-15-23(3,4)21(17)13-12-20(25)14-16-24-18(2)22(26)19-10-6-5-7-11-19/h5-13,18,22,24,26H,14-16H2,1-4H3/b13-12+.
What are the key properties of (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one?
(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one has a molecular weight of 353.51 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one is sourced from PubChem (CID 110176514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).