(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide

C24H20N2O4 — CID 21214049

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1OC
InChIInChI=1S/C24H20N2O4/c1-28-21-11-8-16(14-22(21)29-2)9-13-23(27)25-18-10-12-20-19(15-18)26-24(30-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,27)/b13-9+
InChIKeyPFEOBIMACIKIRB-UKTHLTGXSA-N
MW400.43 g/mol
LogP5.16
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide (PubChem CID 21214049) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
PubChem CID21214049
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1OC
InChIInChI=1S/C24H20N2O4/c1-28-21-11-8-16(14-22(21)29-2)9-13-23(27)25-18-10-12-20-19(15-18)26-24(30-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,27)/b13-9+
InChIKeyPFEOBIMACIKIRB-UKTHLTGXSA-N
XLogP5.16
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16580996
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 24599431
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082
(E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide
CID 21211717
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 9490512
3-(furan-2-yl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 727013
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26665909
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1322841
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17117114
(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 17128518
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125081
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327717

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide (CID 21214049) is (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is PFEOBIMACIKIRB-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-28-21-11-8-16(14-22(21)29-2)9-13-23(27)25-18-10-12-20-19(15-18)26-24(30-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,27)/b13-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 400.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 21214049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).