N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide

C23H26F2N2O5 — CID 66812067

IUPACN-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)N/C(=C/c2ccc(OC(F)F)cc2)C(=O)NCCO)cc1
InChIInChI=1S/C23H26F2N2O5/c1-15(2)14-31-18-9-5-17(6-10-18)21(29)27-20(22(30)26-11-12-28)13-16-3-7-19(8-4-16)32-23(24)25/h3-10,13,15,23,28H,11-12,14H2,1-2H3,(H,26,30)(H,27,29)/b20-13+
InChIKeyAPVWQIWBLIQNIC-DEDYPNTBSA-N
MW448.47 g/mol
LogP3.20
Rot. Bonds11

About N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide

N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (PubChem CID 66812067) has the molecular formula C23H26F2N2O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
PubChem CID66812067
Molecular FormulaC23H26F2N2O5
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC NameN-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)N/C(=C/c2ccc(OC(F)F)cc2)C(=O)NCCO)cc1
InChIInChI=1S/C23H26F2N2O5/c1-15(2)14-31-18-9-5-17(6-10-18)21(29)27-20(22(30)26-11-12-28)13-16-3-7-19(8-4-16)32-23(24)25/h3-10,13,15,23,28H,11-12,14H2,1-2H3,(H,26,30)(H,27,29)/b20-13+
InChIKeyAPVWQIWBLIQNIC-DEDYPNTBSA-N
XLogP3.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 162552059
N-[(E)-3-(2-hydroxyethylamino)-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812430
2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 3807557
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 66812008
N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
CID 66812684
N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide
CID 66812201
4-(2-cyclopent-2-en-1-ylethoxy)-N-[(E)-3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 66812180
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1118010
N-[(Z)-3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 7380816
4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 11978645

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (CID 66812067) is N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)N/C(=C/c2ccc(OC(F)F)cc2)C(=O)NCCO)cc1.
What is the InChIKey of N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The InChIKey is APVWQIWBLIQNIC-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H26F2N2O5/c1-15(2)14-31-18-9-5-17(6-10-18)21(29)27-20(22(30)26-11-12-28)13-16-3-7-19(8-4-16)32-23(24)25/h3-10,13,15,23,28H,11-12,14H2,1-2H3,(H,26,30)(H,27,29)/b20-13+.
What are the key properties of N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide has a molecular weight of 448.47 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 66812067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).