(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide

C49H62Cl2F2N4O5 — CID 70145615

IUPAC(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)cc1CCCN(C(C)C)C(C)C.COc1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)cc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C25H32ClFN2O2.C24H30ClFN2O3/c1-17(2)29(18(3)4)14-6-7-20-15-22(11-12-24(20)31-5)28-25(30)13-9-19-8-10-21(27)16-23(19)26;1-16(2)28(17(3)4)12-13-31-23-15-20(9-10-22(23)30-5)27-24(29)11-7-18-6-8-19(26)14-21(18)25/h8-13,15-18H,6-7,14H2,1-5H3,(H,28,30);6-11,14-17H,12-13H2,1-5H3,(H,27,29)/b13-9+;11-7+
InChIKeyQQIMKSKDOUBIOO-VEZXVSEMSA-N
MW895.96 g/mol
LogP11.83
Rot. Bonds20

About (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide

(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 70145615) has the molecular formula C49H62Cl2F2N4O5 and a molecular weight of 895.96 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
PubChem CID70145615
Molecular FormulaC49H62Cl2F2N4O5
Molecular Weight895.96 g/mol
Exact Mass894.41
IUPAC Name(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)cc1CCCN(C(C)C)C(C)C.COc1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)cc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C25H32ClFN2O2.C24H30ClFN2O3/c1-17(2)29(18(3)4)14-6-7-20-15-22(11-12-24(20)31-5)28-25(30)13-9-19-8-10-21(27)16-23(19)26;1-16(2)28(17(3)4)12-13-31-23-15-20(9-10-22(23)30-5)27-24(29)11-7-18-6-8-19(26)14-21(18)25/h8-13,15-18H,6-7,14H2,1-5H3,(H,28,30);6-11,14-17H,12-13H2,1-5H3,(H,27,29)/b13-9+;11-7+
InChIKeyQQIMKSKDOUBIOO-VEZXVSEMSA-N
XLogP11.83
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.96
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
CID 70144072
3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 54229269
(E)-3-(4-chloro-2-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
CID 70148141
3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
CID 139919476
(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143460
3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
CID 54191020
3-(2,4-difluorophenyl)-N-[3-[3-(dipropylamino)propyl]-4-methoxyphenyl]prop-2-enamide
CID 70145632
3-(2,4-dichlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143968
(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 70143148
N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]-3-(furan-3-yl)prop-2-enamide
CID 54281713
N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide
CID 54439942
3-(2-chlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70144077

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide (CID 70145615) is (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)cc1CCCN(C(C)C)C(C)C.COc1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)cc1OCCN(C(C)C)C(C)C.
What is the InChIKey of (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is QQIMKSKDOUBIOO-VEZXVSEMSA-N. The full InChI is InChI=1S/C25H32ClFN2O2.C24H30ClFN2O3/c1-17(2)29(18(3)4)14-6-7-20-15-22(11-12-24(20)31-5)28-25(30)13-9-19-8-10-21(27)16-23(19)26;1-16(2)28(17(3)4)12-13-31-23-15-20(9-10-22(23)30-5)27-24(29)11-7-18-6-8-19(26)14-21(18)25/h8-13,15-18H,6-7,14H2,1-5H3,(H,28,30);6-11,14-17H,12-13H2,1-5H3,(H,27,29)/b13-9+;11-7+.
What are the key properties of (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?
(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 895.96 g/mol, XLogP of 11.83, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide;(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 70145615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).