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

C23H22ClNO5 — CID 28686589

IUPAC(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1OC
InChIInChI=1S/C23H22ClNO5/c1-3-29-21-9-4-15(12-22(21)28-2)5-11-23(27)25-16-6-8-19(24)18(13-16)20-10-7-17(14-26)30-20/h4-13,26H,3,14H2,1-2H3,(H,25,27)/b11-5+
InChIKeySBCOQYYVORWZHH-VZUCSPMQSA-N
MW427.88 g/mol
LogP5.15
Rot. Bonds8

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

(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 28686589) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID28686589
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Name(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1OC
InChIInChI=1S/C23H22ClNO5/c1-3-29-21-9-4-15(12-22(21)28-2)5-11-23(27)25-16-6-8-19(24)18(13-16)20-10-7-17(14-26)30-20/h4-13,26H,3,14H2,1-2H3,(H,25,27)/b11-5+
InChIKeySBCOQYYVORWZHH-VZUCSPMQSA-N
XLogP5.15
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677866
(E)-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677867
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
(E)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-phenylprop-2-enamide
CID 28677657
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953622
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28688714
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-3-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)prop-2-enamide
CID 7924174
N-[4-(diethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183385

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 28686589) is (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1OC.
What is the InChIKey of (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is SBCOQYYVORWZHH-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-3-29-21-9-4-15(12-22(21)28-2)5-11-23(27)25-16-6-8-19(24)18(13-16)20-10-7-17(14-26)30-20/h4-13,26H,3,14H2,1-2H3,(H,25,27)/b11-5+.
What are the key properties of (E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 427.88 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 28686589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).