CID 163526633

C34H44BO8S — CID 163526633

IUPAC—
SMILESC=CCc1c(OC)cccc1C(=O)C#CCOCOC.C=CCc1c(OC)cccc1[C@@H](O)C#CCOCOC.CSC.[B]
InChIInChI=1S/C16H20O4.C16H18O4.C2H6S.B/c2*1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2;1-3-2;/h4-5,8,10,15,17H,1,7,11-12H2,2-3H3;4-5,8,10H,1,7,11-12H2,2-3H3;1-2H3;/t15-;;;/m0.../s1
InChIKeyKLCAHLVKQSYVBP-CFZZCFLMSA-N
MW623.60 g/mol
LogP4.91
Rot. Bonds14

About CID 163526633

CID 163526633 (PubChem CID 163526633) has the molecular formula C34H44BO8S and a molecular weight of 623.60 g/mol.

Molecular Properties

Compound NameCID 163526633
PubChem CID163526633
Molecular FormulaC34H44BO8S
Molecular Weight623.60 g/mol
Exact Mass623.28
IUPAC Name—
SMILESC=CCc1c(OC)cccc1C(=O)C#CCOCOC.C=CCc1c(OC)cccc1[C@@H](O)C#CCOCOC.CSC.[B]
InChIInChI=1S/C16H20O4.C16H18O4.C2H6S.B/c2*1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2;1-3-2;/h4-5,8,10,15,17H,1,7,11-12H2,2-3H3;4-5,8,10H,1,7,11-12H2,2-3H3;1-2H3;/t15-;;;/m0.../s1
InChIKeyKLCAHLVKQSYVBP-CFZZCFLMSA-N
XLogP4.91
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}

Analyze CID 163526633 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

5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 162943756
(6S)-1-[3-methoxy-2-(prop-2-en-1-yl)phenyl]-6-(oxan-2-yloxy)undec-2-yn-1-one
CID 10158612
(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one
CID 11283210
3-(methoxymethoxy)-4-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 17774274
3-(Methoxymethoxy)-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 53958585
(5S)-5-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)dec-2-yn-1-one
CID 60072397
[2-(2-Methoxyethyl)-3-(methoxymethoxy)phenyl]-phenylmethanone
CID 89779657
4-(Methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one
CID 121271657
6-Hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one
CID 123260381
(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one
CID 129035977
(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one
CID 137451303
3-Ethoxycarbonyloxy-2-phenylbenzoic acid
CID 141455152

Frequently Asked Questions

What is the IUPAC name of CID 163526633?
The IUPAC name of CID 163526633 (CID 163526633) is not available.
What is the SMILES notation for CID 163526633?
The canonical SMILES for CID 163526633 is C=CCc1c(OC)cccc1C(=O)C#CCOCOC.C=CCc1c(OC)cccc1[C@@H](O)C#CCOCOC.CSC.[B].
What is the InChIKey of CID 163526633?
The InChIKey is KLCAHLVKQSYVBP-CFZZCFLMSA-N. The full InChI is InChI=1S/C16H20O4.C16H18O4.C2H6S.B/c2*1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2;1-3-2;/h4-5,8,10,15,17H,1,7,11-12H2,2-3H3;4-5,8,10H,1,7,11-12H2,2-3H3;1-2H3;/t15-;;;/m0.../s1.
What are the key properties of CID 163526633?
CID 163526633 has a molecular weight of 623.60 g/mol, XLogP of 4.91, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163526633 is sourced from PubChem (CID 163526633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).