(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid

C21H27NO6 — CID 67562545

IUPAC(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C\c1ccc(OCCCCCCNC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C21H27NO6/c1-2-27-21(26)14-9-17-7-10-18(11-8-17)28-16-6-4-3-5-15-22-19(23)12-13-20(24)25/h7-14H,2-6,15-16H2,1H3,(H,22,23)(H,24,25)/b13-12-,14-9-
InChIKeyHASBOIUCRBYPII-ZRABRPJWSA-N
MW389.45 g/mol
LogP2.96
Rot. Bonds13

About (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid

(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid (PubChem CID 67562545) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid
PubChem CID67562545
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C\c1ccc(OCCCCCCNC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C21H27NO6/c1-2-27-21(26)14-9-17-7-10-18(11-8-17)28-16-6-4-3-5-15-22-19(23)12-13-20(24)25/h7-14H,2-6,15-16H2,1H3,(H,22,23)(H,24,25)/b13-12-,14-9-
InChIKeyHASBOIUCRBYPII-ZRABRPJWSA-N
XLogP2.96
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
(E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid
CID 82036708
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
ethyl (E)-3-[4-[4-(2,3,4,5-tetramethoxy-6-methylphenyl)butoxy]phenyl]prop-2-enoate
CID 14180324
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid (CID 67562545) is (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid is CCOC(=O)/C=C\c1ccc(OCCCCCCNC(=O)/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid?
The InChIKey is HASBOIUCRBYPII-ZRABRPJWSA-N. The full InChI is InChI=1S/C21H27NO6/c1-2-27-21(26)14-9-17-7-10-18(11-8-17)28-16-6-4-3-5-15-22-19(23)12-13-20(24)25/h7-14H,2-6,15-16H2,1H3,(H,22,23)(H,24,25)/b13-12-,14-9-.
What are the key properties of (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid?
(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid has a molecular weight of 389.45 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67562545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).