(E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid

C24H34ClN3O6 — CID 152984155

IUPAC(E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C24H34ClN3O6/c1-28(22-8-6-20(7-9-22)18-21(19-26)23(29)30)12-15-34-24(31)27-11-14-33-17-16-32-13-5-3-2-4-10-25/h6-9,18H,2-5,10-17H2,1H3,(H,27,31)(H,29,30)/b21-18+
InChIKeyUUZDDTXOFBLUIW-DYTRJAOYSA-N
MW496.00 g/mol
LogP3.67
Rot. Bonds18

About (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 152984155) has the molecular formula C24H34ClN3O6 and a molecular weight of 496.00 g/mol. Its IUPAC name is (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID152984155
Molecular FormulaC24H34ClN3O6
Molecular Weight496.00 g/mol
Exact Mass495.21
IUPAC Name(E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C24H34ClN3O6/c1-28(22-8-6-20(7-9-22)18-21(19-26)23(29)30)12-15-34-24(31)27-11-14-33-17-16-32-13-5-3-2-4-10-25/h6-9,18H,2-5,10-17H2,1H3,(H,27,31)(H,29,30)/b21-18+
InChIKeyUUZDDTXOFBLUIW-DYTRJAOYSA-N
XLogP3.67
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 154614902
tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate
CID 154614997
2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 154614923
tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 158093228
2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 158197290
tert-butyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3-oxa-11-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
CID 154614916
(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 159021108
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 154615010
2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 172504544
ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate
CID 123404577
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid (CID 152984155) is (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid is CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is UUZDDTXOFBLUIW-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O6/c1-28(22-8-6-20(7-9-22)18-21(19-26)23(29)30)12-15-34-24(31)27-11-14-33-17-16-32-13-5-3-2-4-10-25/h6-9,18H,2-5,10-17H2,1H3,(H,27,31)(H,29,30)/b21-18+.
What are the key properties of (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 496.00 g/mol, XLogP of 3.67, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 152984155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).