(Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol

C20H18O6 — CID 174360999

IUPAC(Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol
SMILESO=C(O)/C=C(\C(=O)O)c1cccc2cc3ccccc3cc12.OCCO
InChIInChI=1S/C18H12O4.C2H6O2/c19-17(20)10-16(18(21)22)14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14;3-1-2-4/h1-10H,(H,19,20)(H,21,22);3-4H,1-2H2/b16-10-;
InChIKeyPTDKQAVRJQZXTI-HYMQDMCPSA-N
MW354.36 g/mol
LogP2.52
Rot. Bonds4

About (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol

(Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol (PubChem CID 174360999) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol.

Molecular Properties

Compound Name(Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol
PubChem CID174360999
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol
SMILESO=C(O)/C=C(\C(=O)O)c1cccc2cc3ccccc3cc12.OCCO
InChIInChI=1S/C18H12O4.C2H6O2/c19-17(20)10-16(18(21)22)14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14;3-1-2-4/h1-10H,(H,19,20)(H,21,22);3-4H,1-2H2/b16-10-;
InChIKeyPTDKQAVRJQZXTI-HYMQDMCPSA-N
XLogP2.52
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-anthracen-1-yl-4-oxobut-2-enoic acid
CID 173302358
ethene;(Z)-2-naphthalen-1-ylbut-2-enedioic acid
CID 175176672
(E)-3-hydroxy-2-naphthalen-1-ylprop-2-enoic acid
CID 70525450
disodium bis(anthracene-1-carboxylate)
CID 155667370
2-naphthalen-1-yl-4-oxobut-2-enoic acid
CID 173237233
anthracene;ethane-1,2-diol
CID 158405305
(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid
CID 150385292
fluoro anthracene-1-carboxylate
CID 177083342
(E)-2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
CID 67636725
2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
CID 54443901
1-(1-phenylethenyl)anthracene
CID 18944689
1-anthracen-1-yl-4,4,4-trifluorobutane-1,3-dione
CID 87129349

Frequently Asked Questions

What is the IUPAC name of (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol?
The IUPAC name of (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol (CID 174360999) is (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol.
What is the SMILES notation for (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol?
The canonical SMILES for (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol is O=C(O)/C=C(\C(=O)O)c1cccc2cc3ccccc3cc12.OCCO.
What is the InChIKey of (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol?
The InChIKey is PTDKQAVRJQZXTI-HYMQDMCPSA-N. The full InChI is InChI=1S/C18H12O4.C2H6O2/c19-17(20)10-16(18(21)22)14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14;3-1-2-4/h1-10H,(H,19,20)(H,21,22);3-4H,1-2H2/b16-10-;.
What are the key properties of (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol?
(Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol has a molecular weight of 354.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-anthracen-1-ylbut-2-enedioic acid;ethane-1,2-diol is sourced from PubChem (CID 174360999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).