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

C21H18ClNO4 — CID 28677866

IUPAC(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1
InChIInChI=1S/C21H18ClNO4/c1-26-16-6-2-14(3-7-16)4-11-21(25)23-15-5-9-19(22)18(12-15)20-10-8-17(13-24)27-20/h2-12,24H,13H2,1H3,(H,23,25)/b11-4+
InChIKeyRQLLHIWXRUODBF-NYYWCZLTSA-N
MW383.83 g/mol
LogP4.75
Rot. Bonds6

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

(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 28677866) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID28677866
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1
InChIInChI=1S/C21H18ClNO4/c1-26-16-6-2-14(3-7-16)4-11-21(25)23-15-5-9-19(22)18(12-15)20-10-8-17(13-24)27-20/h2-12,24H,13H2,1H3,(H,23,25)/b11-4+
InChIKeyRQLLHIWXRUODBF-NYYWCZLTSA-N
XLogP4.75
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.75
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)-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677867
(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28686589
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
(E)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-phenylprop-2-enamide
CID 28677657
(E)-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677857
(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 22775314
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
(E)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-3-phenylprop-2-enamide
CID 28677651
(E)-3-(4-chlorophenyl)-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]prop-2-enamide
CID 28677694
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28688714

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 28677866) is (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1.
What is the InChIKey of (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is RQLLHIWXRUODBF-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-26-16-6-2-14(3-7-16)4-11-21(25)23-15-5-9-19(22)18(12-15)20-10-8-17(13-24)27-20/h2-12,24H,13H2,1H3,(H,23,25)/b11-4+.
What are the key properties of (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 383.83 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 28677866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).