(E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid

C31H32N4O8 — CID 44533082

IUPAC(E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(-c4noc(C)n4)cc3)cc2)cc1OCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C29H30N4O4.C2H2O4/c1-20-30-29(32-37-20)24-12-10-23(11-13-24)22-8-5-21(6-9-22)7-16-28(34)31-25-14-15-26(35-4)27(19-25)36-18-17-33(2)3;3-1(4)2(5)6/h5-16,19H,17-18H2,1-4H3,(H,31,34);(H,3,4)(H,5,6)/b16-7+;
InChIKeyTXOMKCRWQIPXCY-OYXUYBEVSA-N
MW588.62 g/mol
LogP4.47
Rot. Bonds10

About (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid

(E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid (PubChem CID 44533082) has the molecular formula C31H32N4O8 and a molecular weight of 588.62 g/mol. Its IUPAC name is (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid.

Molecular Properties

Compound Name(E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid
PubChem CID44533082
Molecular FormulaC31H32N4O8
Molecular Weight588.62 g/mol
Exact Mass588.22
IUPAC Name(E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(-c4noc(C)n4)cc3)cc2)cc1OCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C29H30N4O4.C2H2O4/c1-20-30-29(32-37-20)24-12-10-23(11-13-24)22-8-5-21(6-9-22)7-16-28(34)31-25-14-15-26(35-4)27(19-25)36-18-17-33(2)3;3-1(4)2(5)6/h5-16,19H,17-18H2,1-4H3,(H,31,34);(H,3,4)(H,5,6)/b16-7+;
InChIKeyTXOMKCRWQIPXCY-OYXUYBEVSA-N
XLogP4.47
TPSA164.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid?
The IUPAC name of (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid (CID 44533082) is (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid.
What is the SMILES notation for (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid?
The canonical SMILES for (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid is COc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(-c4noc(C)n4)cc3)cc2)cc1OCCN(C)C.O=C(O)C(=O)O.
What is the InChIKey of (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid?
The InChIKey is TXOMKCRWQIPXCY-OYXUYBEVSA-N. The full InChI is InChI=1S/C29H30N4O4.C2H2O4/c1-20-30-29(32-37-20)24-12-10-23(11-13-24)22-8-5-21(6-9-22)7-16-28(34)31-25-14-15-26(35-4)27(19-25)36-18-17-33(2)3;3-1(4)2(5)6/h5-16,19H,17-18H2,1-4H3,(H,31,34);(H,3,4)(H,5,6)/b16-7+;.
What are the key properties of (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid?
(E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid has a molecular weight of 588.62 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]prop-2-enamide;oxalic acid is sourced from PubChem (CID 44533082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).