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

C27H18BrClN2O3 — CID 3449234

IUPACN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(C=CC(=O)Nc3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)cc1Cl
InChIInChI=1S/C27H18BrClN2O3/c1-16-2-3-18(14-22(16)29)24-12-9-21(33-24)10-13-26(32)30-20-8-11-25-23(15-20)31-27(34-25)17-4-6-19(28)7-5-17/h2-15H,1H3,(H,30,32)
InChIKeyONSGDWRDYGNNOH-UHFFFAOYSA-N
MW533.81 g/mol
LogP8.13
Rot. Bonds5

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

N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 3449234) has the molecular formula C27H18BrClN2O3 and a molecular weight of 533.81 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID3449234
Molecular FormulaC27H18BrClN2O3
Molecular Weight533.81 g/mol
Exact Mass532.02
IUPAC NameN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(C=CC(=O)Nc3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)cc1Cl
InChIInChI=1S/C27H18BrClN2O3/c1-16-2-3-18(14-22(16)29)24-12-9-21(33-24)10-13-26(32)30-20-8-11-25-23(15-20)31-27(34-25)17-4-6-19(28)7-5-17/h2-15H,1H3,(H,30,32)
InChIKeyONSGDWRDYGNNOH-UHFFFAOYSA-N
XLogP8.13
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 58.13
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-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 23101090
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169197
(E)-N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170543
(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-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318885
(E)-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 6159263
(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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169500
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 23101453
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21170968
(E)-N-[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167236
(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170970

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 3449234) is N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(C=CC(=O)Nc3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)cc1Cl.
What is the InChIKey of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is ONSGDWRDYGNNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClN2O3/c1-16-2-3-18(14-22(16)29)24-12-9-21(33-24)10-13-26(32)30-20-8-11-25-23(15-20)31-27(34-25)17-4-6-19(28)7-5-17/h2-15H,1H3,(H,30,32).
What are the key properties of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 533.81 g/mol, XLogP of 8.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3449234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).