(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C29H29ClFN3O4 — CID 43913692

IUPAC(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C29H29ClFN3O4/c1-3-38-26-12-8-20(18-27(26)37-2)9-13-28(35)32-24-19-21(30)10-11-25(24)33-14-16-34(17-15-33)29(36)22-6-4-5-7-23(22)31/h4-13,18-19H,3,14-17H2,1-2H3,(H,32,35)/b13-9+
InChIKeyMLJKOVOWGIHGFC-UKTHLTGXSA-N
MW538.02 g/mol
LogP5.50
Rot. Bonds8

About (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 43913692) has the molecular formula C29H29ClFN3O4 and a molecular weight of 538.02 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID43913692
Molecular FormulaC29H29ClFN3O4
Molecular Weight538.02 g/mol
Exact Mass537.18
IUPAC Name(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C29H29ClFN3O4/c1-3-38-26-12-8-20(18-27(26)37-2)9-13-28(35)32-24-19-21(30)10-11-25(24)33-14-16-34(17-15-33)29(36)22-6-4-5-7-23(22)31/h4-13,18-19H,3,14-17H2,1-2H3,(H,32,35)/b13-9+
InChIKeyMLJKOVOWGIHGFC-UKTHLTGXSA-N
XLogP5.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55553963
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 55699824
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913477
3-(3,4-diethoxyphenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 78780835
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46534246
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
3-(4-ethoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
CID 72686620

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 43913692) is (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)c3ccccc3F)CC2)cc1OC.
What is the InChIKey of (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is MLJKOVOWGIHGFC-UKTHLTGXSA-N. The full InChI is InChI=1S/C29H29ClFN3O4/c1-3-38-26-12-8-20(18-27(26)37-2)9-13-28(35)32-24-19-21(30)10-11-25(24)33-14-16-34(17-15-33)29(36)22-6-4-5-7-23(22)31/h4-13,18-19H,3,14-17H2,1-2H3,(H,32,35)/b13-9+.
What are the key properties of (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 538.02 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43913692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).