N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C25H16BrClN4O2 — CID 4163675

IUPACN-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2nn(-c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C25H16BrClN4O2/c26-17-3-8-20(9-4-17)31-29-22-12-7-19(15-23(22)30-31)28-25(32)14-11-21-10-13-24(33-21)16-1-5-18(27)6-2-16/h1-15H,(H,28,32)
InChIKeyRUJBFIRRKSLXDC-UHFFFAOYSA-N
MW519.79 g/mol
LogP6.75
Rot. Bonds5

About N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4163675) has the molecular formula C25H16BrClN4O2 and a molecular weight of 519.79 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID4163675
Molecular FormulaC25H16BrClN4O2
Molecular Weight519.79 g/mol
Exact Mass518.01
IUPAC NameN-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2nn(-c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C25H16BrClN4O2/c26-17-3-8-20(9-4-17)31-29-22-12-7-19(15-23(22)30-31)28-25(32)14-11-21-10-13-24(33-21)16-1-5-18(27)6-2-16/h1-15H,(H,28,32)
InChIKeyRUJBFIRRKSLXDC-UHFFFAOYSA-N
XLogP6.75
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.79
LogP ≤ 56.75
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)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17220127
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5236999
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17315686
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17117219
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4555337
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-[5-(4-bromophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 1352340
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17219787
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide
CID 17162738
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide
CID 17318977

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 4163675) is N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2nn(-c3ccc(Br)cc3)nc2c1.
What is the InChIKey of N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is RUJBFIRRKSLXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClN4O2/c26-17-3-8-20(9-4-17)31-29-22-12-7-19(15-23(22)30-31)28-25(32)14-11-21-10-13-24(33-21)16-1-5-18(27)6-2-16/h1-15H,(H,28,32).
What are the key properties of N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 519.79 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4163675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).