3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C23H17N3O5 — CID 4229505

IUPAC3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C23H17N3O5/c1-30-17-10-6-15(7-11-17)8-13-22(27)24-19-5-3-2-4-18(19)23-25-20-14-16(26(28)29)9-12-21(20)31-23/h2-14H,1H3,(H,24,27)
InChIKeyMBTVOGVGSZPVRC-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.06
Rot. Bonds6

About 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 4229505) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
PubChem CID4229505
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C23H17N3O5/c1-30-17-10-6-15(7-11-17)8-13-22(27)24-19-5-3-2-4-18(19)23-25-20-14-16(26(28)29)9-12-21(20)31-23/h2-14H,1H3,(H,24,27)
InChIKeyMBTVOGVGSZPVRC-UHFFFAOYSA-N
XLogP5.06
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3595404
(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1363089
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125081
3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 4574166
2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 4177914
(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5346255
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 2913021
(E)-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 2283813
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327717
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 3678257
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 4229505) is 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccccc2-c2nc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is MBTVOGVGSZPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-30-17-10-6-15(7-11-17)8-13-22(27)24-19-5-3-2-4-18(19)23-25-20-14-16(26(28)29)9-12-21(20)31-23/h2-14H,1H3,(H,24,27).
What are the key properties of 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 415.41 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4229505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).