ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron

C31H32FeO7 — CID 91872950

IUPACethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron
SMILESCC(=O)/C=C(\O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.CCOC(=O)/C(=C\O)c1ccccc1.[Fe]
InChIInChI=1S/C11H12O3.2C10H10O2.Fe/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3-8,12H,2H2,1H3;2*2-7,12H,1H3;/b10-8-;2*10-7-;
InChIKeyQQUHETJEANEXTC-VRVFURBRSA-N
MW572.43 g/mol
LogP6.50
Rot. Bonds7

About ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron

ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron (PubChem CID 91872950) has the molecular formula C31H32FeO7 and a molecular weight of 572.43 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron
PubChem CID91872950
Molecular FormulaC31H32FeO7
Molecular Weight572.43 g/mol
Exact Mass572.15
IUPAC Nameethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron
SMILESCC(=O)/C=C(\O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.CCOC(=O)/C(=C\O)c1ccccc1.[Fe]
InChIInChI=1S/C11H12O3.2C10H10O2.Fe/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3-8,12H,2H2,1H3;2*2-7,12H,1H3;/b10-8-;2*10-7-;
InChIKeyQQUHETJEANEXTC-VRVFURBRSA-N
XLogP6.50
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl 2-phenylpent-2-enoate
CID 148550128
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl 3-(1-hydroxy-3-oxobut-1-enyl)benzoate
CID 69381878
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
CID 101444600
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron?
The IUPAC name of ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron (CID 91872950) is ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron is CC(=O)/C=C(\O)c1ccccc1.CC(=O)/C=C(\O)c1ccccc1.CCOC(=O)/C(=C\O)c1ccccc1.[Fe].
What is the InChIKey of ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron?
The InChIKey is QQUHETJEANEXTC-VRVFURBRSA-N. The full InChI is InChI=1S/C11H12O3.2C10H10O2.Fe/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3-8,12H,2H2,1H3;2*2-7,12H,1H3;/b10-8-;2*10-7-;.
What are the key properties of ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron?
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron has a molecular weight of 572.43 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron is sourced from PubChem (CID 91872950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).