(E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid

C33H24O9 — CID 161358558

IUPAC(E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2/C=C/C(=O)O.O=C(O)CCc1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C17H12O4.C16H12O5/c1-10-2-4-13-12(6-7-17(19)20)14-5-3-11(18)9-16(14)21-15(13)8-10;17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h2-9,18H,1H2,(H,19,20);1-4,7-8,17H,5-6H2,(H,19,20)/b7-6+;
InChIKeyVOWDPJFGQBICAL-UHDJGPCESA-N
MW564.55 g/mol
LogP4.37
Rot. Bonds5

About (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid

(E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid (PubChem CID 161358558) has the molecular formula C33H24O9 and a molecular weight of 564.55 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid
PubChem CID161358558
Molecular FormulaC33H24O9
Molecular Weight564.55 g/mol
Exact Mass564.14
IUPAC Name(E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2/C=C/C(=O)O.O=C(O)CCc1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C17H12O4.C16H12O5/c1-10-2-4-13-12(6-7-17(19)20)14-5-3-11(18)9-16(14)21-15(13)8-10;17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h2-9,18H,1H2,(H,19,20);1-4,7-8,17H,5-6H2,(H,19,20)/b7-6+;
InChIKeyVOWDPJFGQBICAL-UHDJGPCESA-N
XLogP4.37
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
CID 92523824
3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 14667228
4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
CID 122413982
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
3,6-dichloro-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
CID 88588819
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid
CID 134533555
(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 46916593
9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one
CID 164947219
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid?
The IUPAC name of (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid (CID 161358558) is (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid.
What is the SMILES notation for (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid?
The canonical SMILES for (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid is C=c1ccc2c(c1)Oc1cc(O)ccc1C=2/C=C/C(=O)O.O=C(O)CCc1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid?
The InChIKey is VOWDPJFGQBICAL-UHDJGPCESA-N. The full InChI is InChI=1S/C17H12O4.C16H12O5/c1-10-2-4-13-12(6-7-17(19)20)14-5-3-11(18)9-16(14)21-15(13)8-10;17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h2-9,18H,1H2,(H,19,20);1-4,7-8,17H,5-6H2,(H,19,20)/b7-6+;.
What are the key properties of (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid?
(E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid has a molecular weight of 564.55 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid is sourced from PubChem (CID 161358558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).