(E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid

C31H30N2O6 — CID 155460086

IUPAC(E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
SMILESCCC(C)c1ccc(C(c2ccc(NC(=O)/C=C/C(=O)O)cc2)c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C31H30N2O6/c1-3-20(2)21-4-6-22(7-5-21)31(23-8-12-25(13-9-23)32-27(34)16-18-29(36)37)24-10-14-26(15-11-24)33-28(35)17-19-30(38)39/h4-20,31H,3H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/b18-16+,19-17+
InChIKeyRSCFOKNGGBXAPG-YWNVXTCZSA-N
MW526.59 g/mol
LogP5.54
Rot. Bonds11

About (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 155460086) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
PubChem CID155460086
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name(E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
SMILESCCC(C)c1ccc(C(c2ccc(NC(=O)/C=C/C(=O)O)cc2)c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C31H30N2O6/c1-3-20(2)21-4-6-22(7-5-21)31(23-8-12-25(13-9-23)32-27(34)16-18-29(36)37)24-10-14-26(15-11-24)33-28(35)17-19-30(38)39/h4-20,31H,3H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/b18-16+,19-17+
InChIKeyRSCFOKNGGBXAPG-YWNVXTCZSA-N
XLogP5.54
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
CID 155460077
(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599
(E)-4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17201190
(E)-N-(4-butan-2-ylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6314090
(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
CID 17202441
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993029
1-(4-butan-2-ylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 11736822
1-(4-butan-2-ylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 11149383

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (CID 155460086) is (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is CCC(C)c1ccc(C(c2ccc(NC(=O)/C=C/C(=O)O)cc2)c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is RSCFOKNGGBXAPG-YWNVXTCZSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-3-20(2)21-4-6-22(7-5-21)31(23-8-12-25(13-9-23)32-27(34)16-18-29(36)37)24-10-14-26(15-11-24)33-28(35)17-19-30(38)39/h4-20,31H,3H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/b18-16+,19-17+.
What are the key properties of (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 155460086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).