(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid

C18H23NO4 — CID 6522836

IUPAC(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
SMILESCOc1ccc(/C=C(/CC(=O)NC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C18H23NO4/c1-23-16-9-7-13(8-10-16)11-14(18(21)22)12-17(20)19-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,19,20)(H,21,22)/b14-11-
InChIKeyWXPQCYYCFTUSOT-KAMYIIQDSA-N
MW317.38 g/mol
LogP3.00
Rot. Bonds6

About (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid

(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid (PubChem CID 6522836) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
PubChem CID6522836
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
SMILESCOc1ccc(/C=C(/CC(=O)NC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C18H23NO4/c1-23-16-9-7-13(8-10-16)11-14(18(21)22)12-17(20)19-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,19,20)(H,21,22)/b14-11-
InChIKeyWXPQCYYCFTUSOT-KAMYIIQDSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 67759515
N-cycloheptyl-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2930228
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
(2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid
CID 139636678
N-cyclohexyl-3-(4-methoxyphenoxy)propanamide
CID 974927
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
N-[3-(cyclohexylamino)-3-oxopropyl]-4-(4-methoxyphenoxy)butanamide
CID 55951561
N-cyclohexyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8713321
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(4-methoxyphenyl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845589
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
1-cyclohexyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907580

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid?
The IUPAC name of (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid (CID 6522836) is (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid.
What is the SMILES notation for (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid?
The canonical SMILES for (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid is COc1ccc(/C=C(/CC(=O)NC2CCCCC2)C(=O)O)cc1.
What is the InChIKey of (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid?
The InChIKey is WXPQCYYCFTUSOT-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-16-9-7-13(8-10-16)11-14(18(21)22)12-17(20)19-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,19,20)(H,21,22)/b14-11-.
What are the key properties of (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid?
(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid has a molecular weight of 317.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 6522836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).