(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C25H19Cl2NO4 — CID 28686259

IUPAC(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4ccc(CO)o4)c(Cl)c3)o2)cc1Cl
InChIInChI=1S/C25H19Cl2NO4/c1-15-2-3-16(12-21(15)26)23-9-5-18(31-23)7-11-25(30)28-17-4-8-20(22(27)13-17)24-10-6-19(14-29)32-24/h2-13,29H,14H2,1H3,(H,28,30)/b11-7+
InChIKeySIASUPNILZEQSP-YRNVUSSQSA-N
MW468.34 g/mol
LogP6.97
Rot. Bonds6

About (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 28686259) has the molecular formula C25H19Cl2NO4 and a molecular weight of 468.34 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID28686259
Molecular FormulaC25H19Cl2NO4
Molecular Weight468.34 g/mol
Exact Mass467.07
IUPAC Name(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4ccc(CO)o4)c(Cl)c3)o2)cc1Cl
InChIInChI=1S/C25H19Cl2NO4/c1-15-2-3-16(12-21(15)26)23-9-5-18(31-23)7-11-25(30)28-17-4-8-20(22(27)13-17)24-10-6-19(14-29)32-24/h2-13,29H,14H2,1H3,(H,28,30)/b11-7+
InChIKeySIASUPNILZEQSP-YRNVUSSQSA-N
XLogP6.97
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 22781365
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide
CID 28678367
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(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-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 21167962
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584
(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781754
5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
CID 169333971
(E)-3-(furan-2-yl)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]prop-2-enamide
CID 28677993
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
CID 6303148

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 28686259) is (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(-c4ccc(CO)o4)c(Cl)c3)o2)cc1Cl.
What is the InChIKey of (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is SIASUPNILZEQSP-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H19Cl2NO4/c1-15-2-3-16(12-21(15)26)23-9-5-18(31-23)7-11-25(30)28-17-4-8-20(22(27)13-17)24-10-6-19(14-29)32-24/h2-13,29H,14H2,1H3,(H,28,30)/b11-7+.
What are the key properties of (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 468.34 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 28686259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).