tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide

C47H46Cl4N2O6 — CID 160603921

IUPACtert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide
SMILESCOc1ccc(/C=C/C=C/C(=O)N(C/C=C\c2ccc(Cl)cc2)C(=O)OC(C)(C)C)c(Cl)c1.COc1ccc(/C=C/C=C/C(=O)NC/C=C\c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C26H27Cl2NO4.C21H19Cl2NO2/c1-26(2,3)33-25(31)29(17-7-8-19-11-14-21(27)15-12-19)24(30)10-6-5-9-20-13-16-22(32-4)18-23(20)28;1-26-19-13-10-17(20(23)15-19)6-2-3-7-21(25)24-14-4-5-16-8-11-18(22)12-9-16/h5-16,18H,17H2,1-4H3;2-13,15H,14H2,1H3,(H,24,25)/b8-7-,9-5+,10-6+;5-4-,6-2+,7-3+
InChIKeyREQAYILWCNVLLR-NDXLFSJESA-N
MW876.70 g/mol
LogP12.45
Rot. Bonds14

About tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide

tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide (PubChem CID 160603921) has the molecular formula C47H46Cl4N2O6 and a molecular weight of 876.70 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide.

Molecular Properties

Compound Nametert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide
PubChem CID160603921
Molecular FormulaC47H46Cl4N2O6
Molecular Weight876.70 g/mol
Exact Mass874.21
IUPAC Nametert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide
SMILESCOc1ccc(/C=C/C=C/C(=O)N(C/C=C\c2ccc(Cl)cc2)C(=O)OC(C)(C)C)c(Cl)c1.COc1ccc(/C=C/C=C/C(=O)NC/C=C\c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C26H27Cl2NO4.C21H19Cl2NO2/c1-26(2,3)33-25(31)29(17-7-8-19-11-14-21(27)15-12-19)24(30)10-6-5-9-20-13-16-22(32-4)18-23(20)28;1-26-19-13-10-17(20(23)15-19)6-2-3-7-21(25)24-14-4-5-16-8-11-18(22)12-9-16/h5-16,18H,17H2,1-4H3;2-13,15H,14H2,1H3,(H,24,25)/b8-7-,9-5+,10-6+;5-4-,6-2+,7-3+
InChIKeyREQAYILWCNVLLR-NDXLFSJESA-N
XLogP12.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.70
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide with MolForge

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Related Compounds

tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate
CID 58952128
(2E,4E)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-5-(2,4-dichlorophenyl)-4-methylpenta-2,4-dienamide
CID 58952358
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal
CID 143512084
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
methyl 6-[5-(4-methoxyphenyl)penta-2,4-dienoylamino]hexanoate
CID 76543369
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497
9H-fluoren-9-ylmethyl N-[3-(2-chloro-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169469405
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide?
The IUPAC name of tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide (CID 160603921) is tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide.
What is the SMILES notation for tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide?
The canonical SMILES for tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide is COc1ccc(/C=C/C=C/C(=O)N(C/C=C\c2ccc(Cl)cc2)C(=O)OC(C)(C)C)c(Cl)c1.COc1ccc(/C=C/C=C/C(=O)NC/C=C\c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide?
The InChIKey is REQAYILWCNVLLR-NDXLFSJESA-N. The full InChI is InChI=1S/C26H27Cl2NO4.C21H19Cl2NO2/c1-26(2,3)33-25(31)29(17-7-8-19-11-14-21(27)15-12-19)24(30)10-6-5-9-20-13-16-22(32-4)18-23(20)28;1-26-19-13-10-17(20(23)15-19)6-2-3-7-21(25)24-14-4-5-16-8-11-18(22)12-9-16/h5-16,18H,17H2,1-4H3;2-13,15H,14H2,1H3,(H,24,25)/b8-7-,9-5+,10-6+;5-4-,6-2+,7-3+.
What are the key properties of tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide?
tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide has a molecular weight of 876.70 g/mol, XLogP of 12.45, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]carbamate;(2E,4E)-5-(2-chloro-4-methoxyphenyl)-N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]penta-2,4-dienamide is sourced from PubChem (CID 160603921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).