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

C25H32ClFN2O2 — CID 70144072

IUPAC(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
InChIInChI=1S/C25H32ClFN2O2/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/h8-13,15-18H,6-7,14H2,1-5H3,(H,28,30)/b13-9+
InChIKeyIVOQUZBZJOIEEM-UKTHLTGXSA-N
MW446.99 g/mol
LogP6.19
Rot. Bonds10

About (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-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 70144072) has the molecular formula C25H32ClFN2O2 and a molecular weight of 446.99 g/mol. Its IUPAC name is (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-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
PubChem CID70144072
Molecular FormulaC25H32ClFN2O2
Molecular Weight446.99 g/mol
Exact Mass446.21
IUPAC Name(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
InChIInChI=1S/C25H32ClFN2O2/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/h8-13,15-18H,6-7,14H2,1-5H3,(H,28,30)/b13-9+
InChIKeyIVOQUZBZJOIEEM-UKTHLTGXSA-N
XLogP6.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.99
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-(4-chloro-2-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
CID 70148141
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-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 54229269
3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
CID 139919476
N-[3-[3-(dipropylamino)propyl]-4-methoxyphenyl]-3-pyridin-4-ylprop-2-enamide
CID 70147774
(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143460
N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]-3-(furan-3-yl)prop-2-enamide
CID 54281713
3-(2,4-dichlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143968
(Z)-N-(3-chloro-4-iodophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 22301745
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2590853

Frequently Asked Questions

What is the IUPAC name of (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-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide (CID 70144072) is (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-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (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.
What is the InChIKey of (E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is IVOQUZBZJOIEEM-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H32ClFN2O2/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/h8-13,15-18H,6-7,14H2,1-5H3,(H,28,30)/b13-9+.
What are the key properties of (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-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 446.99 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 70144072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).