(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide

C25H26ClN3O5 — CID 55526569

IUPAC(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)cc1OC
InChIInChI=1S/C25H26ClN3O5/c1-3-12-34-24-21(26)14-17(15-22(24)32-2)6-11-23(30)28-18-7-9-19(10-8-18)29-25(31)27-16-20-5-4-13-33-20/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,30)(H2,27,29,31)/b11-6+
InChIKeyHLGQIOCLIABBFO-IZZDOVSWSA-N
MW483.95 g/mol
LogP5.70
Rot. Bonds10

About (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide (PubChem CID 55526569) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
PubChem CID55526569
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)cc1OC
InChIInChI=1S/C25H26ClN3O5/c1-3-12-34-24-21(26)14-17(15-22(24)32-2)6-11-23(30)28-18-7-9-19(10-8-18)29-25(31)27-16-20-5-4-13-33-20/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,30)(H2,27,29,31)/b11-6+
InChIKeyHLGQIOCLIABBFO-IZZDOVSWSA-N
XLogP5.70
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 30862457
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide
CID 55706399
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 56518330
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486611
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526930
(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
CID 86971564
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide
CID 55836151
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126265889

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide (CID 55526569) is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide is CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide?
The InChIKey is HLGQIOCLIABBFO-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-3-12-34-24-21(26)14-17(15-22(24)32-2)6-11-23(30)28-18-7-9-19(10-8-18)29-25(31)27-16-20-5-4-13-33-20/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,30)(H2,27,29,31)/b11-6+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide has a molecular weight of 483.95 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 55526569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).