CID 174827534

C21H22BO8 — CID 174827534

IUPAC—
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.O[B]O
InChIInChI=1S/C21H20O6.BH2O2/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;2-1-3/h3-12,24-25H,13H2,1-2H3;2-3H/b7-3+,8-4+;
InChIKeyMDFLYYUXKVMELH-UQXJJJGTSA-N
MW413.21 g/mol
LogP1.88
Rot. Bonds8

About CID 174827534

CID 174827534 (PubChem CID 174827534) has the molecular formula C21H22BO8 and a molecular weight of 413.21 g/mol.

Molecular Properties

Compound NameCID 174827534
PubChem CID174827534
Molecular FormulaC21H22BO8
Molecular Weight413.21 g/mol
Exact Mass413.14
IUPAC Name—
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.O[B]O
InChIInChI=1S/C21H20O6.BH2O2/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;2-1-3/h3-12,24-25H,13H2,1-2H3;2-3H/b7-3+,8-4+;
InChIKeyMDFLYYUXKVMELH-UQXJJJGTSA-N
XLogP1.88
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 174827534 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811
2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 21338011
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288

Frequently Asked Questions

What is the IUPAC name of CID 174827534?
The IUPAC name of CID 174827534 (CID 174827534) is not available.
What is the SMILES notation for CID 174827534?
The canonical SMILES for CID 174827534 is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.O[B]O.
What is the InChIKey of CID 174827534?
The InChIKey is MDFLYYUXKVMELH-UQXJJJGTSA-N. The full InChI is InChI=1S/C21H20O6.BH2O2/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;2-1-3/h3-12,24-25H,13H2,1-2H3;2-3H/b7-3+,8-4+;.
What are the key properties of CID 174827534?
CID 174827534 has a molecular weight of 413.21 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174827534 is sourced from PubChem (CID 174827534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).