[3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

C26H24N2O5 — CID 108928486

IUPAC[3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(CNC(=O)c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C26H24N2O5/c1-18(29)33-23-8-5-7-21(16-23)26(31)27-17-19-10-13-22(14-11-19)28-25(30)15-12-20-6-3-4-9-24(20)32-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b15-12+
InChIKeyIDGZMSCYAPJGGP-NTCAYCPXSA-N
MW444.49 g/mol
LogP4.20
Rot. Bonds8

About [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928486) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928486
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(CNC(=O)c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C26H24N2O5/c1-18(29)33-23-8-5-7-21(16-23)26(31)27-17-19-10-13-22(14-11-19)28-25(30)15-12-20-6-3-4-9-24(20)32-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b15-12+
InChIKeyIDGZMSCYAPJGGP-NTCAYCPXSA-N
XLogP4.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928132
[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[3-[[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929266
(E)-3-(2-methoxyphenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933915
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928520
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928432
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)benzamide
CID 17204984
N-butyl-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17195121

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108928486) is [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is COc1ccccc1/C=C/C(=O)Nc1ccc(CNC(=O)c2cccc(OC(C)=O)c2)cc1.
What is the InChIKey of [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is IDGZMSCYAPJGGP-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-18(29)33-23-8-5-7-21(16-23)26(31)27-17-19-10-13-22(14-11-19)28-25(30)15-12-20-6-3-4-9-24(20)32-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b15-12+.
What are the key properties of [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 444.49 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).