(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide

C28H21FN2O5 — CID 17128518

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)ccc3o2)cc1OC
InChIInChI=1S/C28H21FN2O5/c1-33-25-11-5-18(15-26(25)34-2)28-31-22-16-20(8-12-24(22)36-28)30-27(32)14-10-21-9-13-23(35-21)17-3-6-19(29)7-4-17/h3-16H,1-2H3,(H,30,32)/b14-10+
InChIKeyCDIVENPEPBBZCH-GXDHUFHOSA-N
MW484.48 g/mol
LogP6.56
Rot. Bonds7

About (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17128518) has the molecular formula C28H21FN2O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17128518
Molecular FormulaC28H21FN2O5
Molecular Weight484.48 g/mol
Exact Mass484.14
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)ccc3o2)cc1OC
InChIInChI=1S/C28H21FN2O5/c1-33-25-11-5-18(15-26(25)34-2)28-31-22-16-20(8-12-24(22)36-28)30-27(32)14-10-21-9-13-23(35-21)17-3-6-19(29)7-4-17/h3-16H,1-2H3,(H,30,32)/b14-10+
InChIKeyCDIVENPEPBBZCH-GXDHUFHOSA-N
XLogP6.56
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17313409
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 3877808
(E)-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315767
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
(E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315768
5-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 17128523
(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318885
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6059021
(E)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 46500842
(E)-3-(furan-2-yl)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17163371
(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17117219
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274506

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide (CID 17128518) is (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide is COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(F)cc5)o4)ccc3o2)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is CDIVENPEPBBZCH-GXDHUFHOSA-N. The full InChI is InChI=1S/C28H21FN2O5/c1-33-25-11-5-18(15-26(25)34-2)28-31-22-16-20(8-12-24(22)36-28)30-27(32)14-10-21-9-13-23(35-21)17-3-6-19(29)7-4-17/h3-16H,1-2H3,(H,30,32)/b14-10+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 484.48 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17128518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).