tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum

C27H24LaO9 — CID 153328544

IUPACtris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
SMILESO=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.[La]
InChIInChI=1S/3C9H8O3.La/c3*10-8-4-1-7(2-5-8)3-6-9(11)12;/h3*1-6,10H,(H,11,12);
InChIKeyNULQNTNQUATQDN-UHFFFAOYSA-N
MW631.39 g/mol
LogP4.47
Rot. Bonds6

About tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum

tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum (PubChem CID 153328544) has the molecular formula C27H24LaO9 and a molecular weight of 631.39 g/mol. Its IUPAC name is tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum.

Molecular Properties

Compound Nametris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
PubChem CID153328544
Molecular FormulaC27H24LaO9
Molecular Weight631.39 g/mol
Exact Mass631.05
IUPAC Nametris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
SMILESO=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.[La]
InChIInChI=1S/3C9H8O3.La/c3*10-8-4-1-7(2-5-8)3-6-9(11)12;/h3*1-6,10H,(H,11,12);
InChIKeyNULQNTNQUATQDN-UHFFFAOYSA-N
XLogP4.47
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.39
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoic acid
CID 91104661
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 69114202
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234

Frequently Asked Questions

What is the IUPAC name of tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum?
The IUPAC name of tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum (CID 153328544) is tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum.
What is the SMILES notation for tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum?
The canonical SMILES for tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum is O=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.[La].
What is the InChIKey of tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum?
The InChIKey is NULQNTNQUATQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H8O3.La/c3*10-8-4-1-7(2-5-8)3-6-9(11)12;/h3*1-6,10H,(H,11,12);.
What are the key properties of tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum?
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum has a molecular weight of 631.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum is sourced from PubChem (CID 153328544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).