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

C22H19ClINO2 — CID 6303148

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C)c(I)cc3C)o2)cc1Cl
InChIInChI=1S/C22H19ClINO2/c1-13-4-5-16(12-18(13)23)21-8-6-17(27-21)7-9-22(26)25-20-11-14(2)19(24)10-15(20)3/h4-12H,1-3H3,(H,25,26)/b9-7+
InChIKeyPMOWOUOYVFDMKT-VQHVLOKHSA-N
MW491.76 g/mol
LogP6.78
Rot. Bonds4

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide (PubChem CID 6303148) has the molecular formula C22H19ClINO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
PubChem CID6303148
Molecular FormulaC22H19ClINO2
Molecular Weight491.76 g/mol
Exact Mass491.01
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C)c(I)cc3C)o2)cc1Cl
InChIInChI=1S/C22H19ClINO2/c1-13-4-5-16(12-18(13)23)21-8-6-17(27-21)7-9-22(26)25-20-11-14(2)19(24)10-15(20)3/h4-12H,1-3H3,(H,25,26)/b9-7+
InChIKeyPMOWOUOYVFDMKT-VQHVLOKHSA-N
XLogP6.78
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
(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
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluoro-4-iodophenyl)prop-2-enamide
CID 23098079
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3913972
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28678379
(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781754
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 19630743
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 19630742
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 6152527
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 22781365

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide (CID 6303148) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C)c(I)cc3C)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is PMOWOUOYVFDMKT-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H19ClINO2/c1-13-4-5-16(12-18(13)23)21-8-6-17(27-21)7-9-22(26)25-20-11-14(2)19(24)10-15(20)3/h4-12H,1-3H3,(H,25,26)/b9-7+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 491.76 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 6303148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).