2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione

C30H26N2O4 — CID 635448

IUPAC2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C(C=Cc1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H26N2O4/c33-23-15-8-20(9-16-23)10-17-26(34)21-11-13-22(14-12-21)31-27-28(32-18-4-1-5-19-32)30(36)25-7-3-2-6-24(25)29(27)35/h2-3,6-17,31,33H,1,4-5,18-19H2
InChIKeyXJOPTGLQFWIKGR-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.48
Rot. Bonds6

About 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione

2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 635448) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID635448
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C(C=Cc1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H26N2O4/c33-23-15-8-20(9-16-23)10-17-26(34)21-11-13-22(14-12-21)31-27-28(32-18-4-1-5-19-32)30(36)25-7-3-2-6-24(25)29(27)35/h2-3,6-17,31,33H,1,4-5,18-19H2
InChIKeyXJOPTGLQFWIKGR-UHFFFAOYSA-N
XLogP5.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 5380098
methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 40524529
2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione
CID 168510262
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
1-[4-[(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)amino]phenyl]-1-(2-methoxyethyl)urea
CID 70033512
ethyl N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)carbamate
CID 4154822
1,3-diphenylprop-2-en-1-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 174616800
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
CID 126959177

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione (CID 635448) is 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione is O=C(C=Cc1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is XJOPTGLQFWIKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c33-23-15-8-20(9-16-23)10-17-26(34)21-11-13-22(14-12-21)31-27-28(32-18-4-1-5-19-32)30(36)25-7-3-2-6-24(25)29(27)35/h2-3,6-17,31,33H,1,4-5,18-19H2.
What are the key properties of 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 478.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 635448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).