4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid

C20H19NO4 — CID 142984661

IUPAC4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid
SMILESC/C=N/C(=C(\O)c1ccccc1)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C20H19NO4/c1-2-21-19(20(25)16-6-4-3-5-7-16)15-10-8-14(9-11-15)17(22)12-13-18(23)24/h2-11,25H,12-13H2,1H3,(H,23,24)/b20-19-,21-2+
InChIKeyFTANOLSAHFMORR-GXJIXGGJSA-N
MW337.38 g/mol
LogP4.21
Rot. Bonds7

About 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid

4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid (PubChem CID 142984661) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid
PubChem CID142984661
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid
SMILESC/C=N/C(=C(\O)c1ccccc1)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C20H19NO4/c1-2-21-19(20(25)16-6-4-3-5-7-16)15-10-8-14(9-11-15)17(22)12-13-18(23)24/h2-11,25H,12-13H2,1H3,(H,23,24)/b20-19-,21-2+
InChIKeyFTANOLSAHFMORR-GXJIXGGJSA-N
XLogP4.21
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-phenylhex-4-enoic acid
CID 67746450
1,15-diphenylpentadecane-1,15-dione
CID 159981687
CID 89129165
CID 89129165
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
1-phenylbutan-1-one
CID 10315
1-phenylheptane-1,6-dione
CID 11333176
N,N-diethyl-4-oxo-4-phenylbutanamide
CID 10399096
(E)-1-hydroxy-5-oxo-1,5-diphenylpent-1-ene-2-diazonium
CID 10612621
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-phenylbutan-1-one;hydrobromide
CID 139638507
4-oxo-4-phenylbutanethioic S-acid
CID 54460780

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid (CID 142984661) is 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid is C/C=N/C(=C(\O)c1ccccc1)c1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid?
The InChIKey is FTANOLSAHFMORR-GXJIXGGJSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-21-19(20(25)16-6-4-3-5-7-16)15-10-8-14(9-11-15)17(22)12-13-18(23)24/h2-11,25H,12-13H2,1H3,(H,23,24)/b20-19-,21-2+.
What are the key properties of 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid?
4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid has a molecular weight of 337.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-1-(ethylideneamino)-2-hydroxy-2-phenylethenyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 142984661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).