(Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid

C19H27NO5 — CID 70690694

IUPAC(Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCCCCCCOc1cccc(CCCNC(=O)/C=C(\O)C(=O)O)c1
InChIInChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14-
InChIKeyLTXZSLKTHFHDTP-VKAVYKQESA-N
MW349.43 g/mol
LogP3.22
Rot. Bonds12

About (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 70690694) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID70690694
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCCCCCCOc1cccc(CCCNC(=O)/C=C(\O)C(=O)O)c1
InChIInChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14-
InChIKeyLTXZSLKTHFHDTP-VKAVYKQESA-N
XLogP3.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 70690694) is (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid is CCCCCCOc1cccc(CCCNC(=O)/C=C(\O)C(=O)O)c1.
What is the InChIKey of (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is LTXZSLKTHFHDTP-VKAVYKQESA-N. The full InChI is InChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14-.
What are the key properties of (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 70690694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).