(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C22H19BrClNO2 — CID 22781754

IUPAC(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3c(C)cc(Br)cc3C)o2)cc1Cl
InChIInChI=1S/C22H19BrClNO2/c1-13-4-5-16(12-19(13)24)20-8-6-18(27-20)7-9-21(26)25-22-14(2)10-17(23)11-15(22)3/h4-12H,1-3H3,(H,25,26)/b9-7+
InChIKeyYZWWHDQUOVUFRI-VQHVLOKHSA-N
MW444.76 g/mol
LogP6.94
Rot. Bonds4

About (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 22781754) has the molecular formula C22H19BrClNO2 and a molecular weight of 444.76 g/mol. Its IUPAC name is (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID22781754
Molecular FormulaC22H19BrClNO2
Molecular Weight444.76 g/mol
Exact Mass443.03
IUPAC Name(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3c(C)cc(Br)cc3C)o2)cc1Cl
InChIInChI=1S/C22H19BrClNO2/c1-13-4-5-16(12-19(13)24)20-8-6-18(27-20)7-9-21(26)25-22-14(2)10-17(23)11-15(22)3/h4-12H,1-3H3,(H,25,26)/b9-7+
InChIKeyYZWWHDQUOVUFRI-VQHVLOKHSA-N
XLogP6.94
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584
3-[5-(4-chlorophenyl)furan-2-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3988299
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
CID 6303148
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28678387
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3627774
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28678379
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3913972
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3449234
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluoro-4-iodophenyl)prop-2-enamide
CID 23098079
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 22781754) is (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3c(C)cc(Br)cc3C)o2)cc1Cl.
What is the InChIKey of (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is YZWWHDQUOVUFRI-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H19BrClNO2/c1-13-4-5-16(12-19(13)24)20-8-6-18(27-20)7-9-21(26)25-22-14(2)10-17(23)11-15(22)3/h4-12H,1-3H3,(H,25,26)/b9-7+.
What are the key properties of (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 444.76 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 22781754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).