(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C27H18Cl2N2O3 — CID 17117219

IUPAC(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)c(Cl)c1
InChIInChI=1S/C27H18Cl2N2O3/c1-16-2-10-21(22(29)14-16)27-31-23-15-19(7-11-25(23)34-27)30-26(32)13-9-20-8-12-24(33-20)17-3-5-18(28)6-4-17/h2-15H,1H3,(H,30,32)/b13-9+
InChIKeyNDTCUWWTXGINGV-UKTHLTGXSA-N
MW489.36 g/mol
LogP8.02
Rot. Bonds5

About (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17117219) has the molecular formula C27H18Cl2N2O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17117219
Molecular FormulaC27H18Cl2N2O3
Molecular Weight489.36 g/mol
Exact Mass488.07
IUPAC Name(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)c(Cl)c1
InChIInChI=1S/C27H18Cl2N2O3/c1-16-2-10-21(22(29)14-16)27-31-23-15-19(7-11-25(23)34-27)30-26(32)13-9-20-8-12-24(33-20)17-3-5-18(28)6-4-17/h2-15H,1H3,(H,30,32)/b13-9+
InChIKeyNDTCUWWTXGINGV-UKTHLTGXSA-N
XLogP8.02
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 58.02
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)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318879
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274506
(E)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117175
(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318885
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3449234
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6153578
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116915
(E)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 46500842
(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 23101090
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 3927854
(E)-N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167234
(E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315618

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 17117219) is (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5)o4)ccc3o2)c(Cl)c1.
What is the InChIKey of (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is NDTCUWWTXGINGV-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H18Cl2N2O3/c1-16-2-10-21(22(29)14-16)27-31-23-15-19(7-11-25(23)34-27)30-26(32)13-9-20-8-12-24(33-20)17-3-5-18(28)6-4-17/h2-15H,1H3,(H,30,32)/b13-9+.
What are the key properties of (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 489.36 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17117219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).