(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one

C31H30N2O3 — CID 135421346

IUPAC(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)N3CCCCC3)cc2)c1-c1ccccc1
InChIInChI=1S/C31H30N2O3/c1-2-27-30(23-9-5-3-6-10-23)31(26-17-14-24(34)21-28(26)32-27)36-25-15-11-22(12-16-25)13-18-29(35)33-19-7-4-8-20-33/h3,5-6,9-18,21,34H,2,4,7-8,19-20H2,1H3/b18-13+
InChIKeyKAKPYLZIGBNZKF-QGOAFFKASA-N
MW478.59 g/mol
LogP6.99
Rot. Bonds6

About (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one

(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 135421346) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID135421346
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)N3CCCCC3)cc2)c1-c1ccccc1
InChIInChI=1S/C31H30N2O3/c1-2-27-30(23-9-5-3-6-10-23)31(26-17-14-24(34)21-28(26)32-27)36-25-15-11-22(12-16-25)13-18-29(35)33-19-7-4-8-20-33/h3,5-6,9-18,21,34H,2,4,7-8,19-20H2,1H3/b18-13+
InChIKeyKAKPYLZIGBNZKF-QGOAFFKASA-N
XLogP6.99
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one with MolForge

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Related Compounds

(E)-3-[4-(3-ethyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 58956878
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
CID 11561520
(E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 11677309
2-[4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]ethenylphosphonic acid
CID 68537246
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
3-[4-[6-hydroxy-2-(3-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]-N-piperidin-1-ylprop-2-enamide
CID 70016084
(E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 25211774
(E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid
CID 169092977
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-1-piperidin-1-ylethanone
CID 70839407

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one (CID 135421346) is (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one is CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)N3CCCCC3)cc2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is KAKPYLZIGBNZKF-QGOAFFKASA-N. The full InChI is InChI=1S/C31H30N2O3/c1-2-27-30(23-9-5-3-6-10-23)31(26-17-14-24(34)21-28(26)32-27)36-25-15-11-22(12-16-25)13-18-29(35)33-19-7-4-8-20-33/h3,5-6,9-18,21,34H,2,4,7-8,19-20H2,1H3/b18-13+.
What are the key properties of (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 478.59 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 135421346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).