(E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid

C26H26N2O3 — CID 11683079

IUPAC(E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCc1ccc(NC(=O)N(C)c2cccc(-c3ccc(/C=C/C(=O)O)cc3)c2)cc1
InChIInChI=1S/C26H26N2O3/c1-3-5-19-10-15-23(16-11-19)27-26(31)28(2)24-7-4-6-22(18-24)21-13-8-20(9-14-21)12-17-25(29)30/h4,6-18H,3,5H2,1-2H3,(H,27,31)(H,29,30)/b17-12+
InChIKeyNMXXENAPDOOKSZ-SFQUDFHCSA-N
MW414.51 g/mol
LogP6.07
Rot. Bonds7

About (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid (PubChem CID 11683079) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
PubChem CID11683079
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCc1ccc(NC(=O)N(C)c2cccc(-c3ccc(/C=C/C(=O)O)cc3)c2)cc1
InChIInChI=1S/C26H26N2O3/c1-3-5-19-10-15-23(16-11-19)27-26(31)28(2)24-7-4-6-22(18-24)21-13-8-20(9-14-21)12-17-25(29)30/h4,6-18H,3,5H2,1-2H3,(H,27,31)(H,29,30)/b17-12+
InChIKeyNMXXENAPDOOKSZ-SFQUDFHCSA-N
XLogP6.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
CID 68958012
3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 67272551
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
CID 20989085
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 11575170
1-ethyl-1-methyl-3-(4-phenylphenyl)urea
CID 115603727
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035
(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
CID 11605749
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid
CID 77016644

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid (CID 11683079) is (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid is CCCc1ccc(NC(=O)N(C)c2cccc(-c3ccc(/C=C/C(=O)O)cc3)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is NMXXENAPDOOKSZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-3-5-19-10-15-23(16-11-19)27-26(31)28(2)24-7-4-6-22(18-24)21-13-8-20(9-14-21)12-17-25(29)30/h4,6-18H,3,5H2,1-2H3,(H,27,31)(H,29,30)/b17-12+.
What are the key properties of (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 414.51 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-[methyl-[(4-propylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11683079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).