5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one

C36H35NO4 — CID 89279226

IUPAC5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one
SMILESC=CC(=O)C(CO)c1ccc(N(c2ccc(C(CO)C(=O)C=C)cc2)c2ccc(C(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H35NO4/c1-4-35(40)33(23-38)28-13-19-31(20-14-28)37(32-21-15-29(16-22-32)34(24-39)36(41)5-2)30-17-11-27(12-18-30)25(3)26-9-7-6-8-10-26/h4-22,25,33-34,38-39H,1-2,23-24H2,3H3
InChIKeyDQKNVNLOLCTOPT-UHFFFAOYSA-N
MW545.68 g/mol
LogP6.97
Rot. Bonds13

About 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one

5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one (PubChem CID 89279226) has the molecular formula C36H35NO4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one
PubChem CID89279226
Molecular FormulaC36H35NO4
Molecular Weight545.68 g/mol
Exact Mass545.26
IUPAC Name5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one
SMILESC=CC(=O)C(CO)c1ccc(N(c2ccc(C(CO)C(=O)C=C)cc2)c2ccc(C(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H35NO4/c1-4-35(40)33(23-38)28-13-19-31(20-14-28)37(32-21-15-29(16-22-32)34(24-39)36(41)5-2)30-17-11-27(12-18-30)25(3)26-9-7-6-8-10-26/h4-22,25,33-34,38-39H,1-2,23-24H2,3H3
InChIKeyDQKNVNLOLCTOPT-UHFFFAOYSA-N
XLogP6.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-[4-(N-(4-phenylphenyl)anilino)phenyl]pent-1-en-3-one
CID 67963753
1-hydroxy-2-phenylnon-4-en-3-one
CID 174733237
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
ethenyl 3-hydroxy-2-phenylpropanoate
CID 168863164
N,N-bis[(1R)-1-phenylethyl]prop-2-enamide
CID 12031722
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
N-ethyl-3-hydroxy-2-phenylpropanamide
CID 13215112
4-ethenyl-N-[4-[(4-ethenylphenyl)-phenylmethyl]phenyl]-N-phenylaniline
CID 118505157
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylprop-2-enamide
CID 11413337
CID 87209027
CID 87209027
1-phenylethylbenzene
CID 142851428

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one?
The IUPAC name of 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one (CID 89279226) is 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one.
What is the SMILES notation for 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one?
The canonical SMILES for 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one is C=CC(=O)C(CO)c1ccc(N(c2ccc(C(CO)C(=O)C=C)cc2)c2ccc(C(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one?
The InChIKey is DQKNVNLOLCTOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO4/c1-4-35(40)33(23-38)28-13-19-31(20-14-28)37(32-21-15-29(16-22-32)34(24-39)36(41)5-2)30-17-11-27(12-18-30)25(3)26-9-7-6-8-10-26/h4-22,25,33-34,38-39H,1-2,23-24H2,3H3.
What are the key properties of 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one?
5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one has a molecular weight of 545.68 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[4-[N-[4-(1-hydroxy-3-oxopent-4-en-2-yl)phenyl]-4-(1-phenylethyl)anilino]phenyl]pent-1-en-3-one is sourced from PubChem (CID 89279226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).