N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide

C20H12Cl2N2O3 — CID 1109862

IUPACN-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C20H12Cl2N2O3/c21-12-3-6-16(22)15(10-12)20-24-17-11-13(4-7-18(17)27-20)23-19(25)8-5-14-2-1-9-26-14/h1-11H,(H,23,25)
InChIKeyPQDKMZSXEJCESI-UHFFFAOYSA-N
MW399.23 g/mol
LogP6.05
Rot. Bonds4

About N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide

N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1109862) has the molecular formula C20H12Cl2N2O3 and a molecular weight of 399.23 g/mol. Its IUPAC name is N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1109862
Molecular FormulaC20H12Cl2N2O3
Molecular Weight399.23 g/mol
Exact Mass398.02
IUPAC NameN-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C20H12Cl2N2O3/c21-12-3-6-16(22)15(10-12)20-24-17-11-13(4-7-18(17)27-20)23-19(25)8-5-14-2-1-9-26-14/h1-11H,(H,23,25)
InChIKeyPQDKMZSXEJCESI-UHFFFAOYSA-N
XLogP6.05
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.23
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 782263
3-(furan-2-yl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 727013
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1109866
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-(furan-2-yl)prop-2-enamide
CID 171138075
(E)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318879
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
(E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17117145
(E)-N-(3-chloro-4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 802779
(E)-3-(furan-2-yl)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17163371
(E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1339097
2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4623545
(E)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117175

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide (CID 1109862) is N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1.
What is the InChIKey of N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is PQDKMZSXEJCESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3/c21-12-3-6-16(22)15(10-12)20-24-17-11-13(4-7-18(17)27-20)23-19(25)8-5-14-2-1-9-26-14/h1-11H,(H,23,25).
What are the key properties of N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 399.23 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1109862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).