CID 100947927

C37H45O2 — CID 100947927

IUPAC—
SMILESC#Cc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)cc1
InChIInChI=1S/C37H45O2/c1-14-23-15-17-24(18-16-23)31(25-19-27(34(2,3)4)32(38)28(20-25)35(5,6)7)26-21-29(36(8,9)10)33(39)30(22-26)37(11,12)13/h1,15-22H,2-13H3
InChIKeyYEXLVEINOYSNHE-UHFFFAOYSA-N
MW521.77 g/mol
LogP9.74
Rot. Bonds2

About CID 100947927

CID 100947927 (PubChem CID 100947927) has the molecular formula C37H45O2 and a molecular weight of 521.77 g/mol.

Molecular Properties

Compound NameCID 100947927
PubChem CID100947927
Molecular FormulaC37H45O2
Molecular Weight521.77 g/mol
Exact Mass521.34
IUPAC Name—
SMILESC#Cc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)cc1
InChIInChI=1S/C37H45O2/c1-14-23-15-17-24(18-16-23)31(25-19-27(34(2,3)4)32(38)28(20-25)35(5,6)7)26-21-29(36(8,9)10)33(39)30(22-26)37(11,12)13/h1,15-22H,2-13H3
InChIKeyYEXLVEINOYSNHE-UHFFFAOYSA-N
XLogP9.74
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 100947927?
The IUPAC name of CID 100947927 (CID 100947927) is not available.
What is the SMILES notation for CID 100947927?
The canonical SMILES for CID 100947927 is C#Cc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)cc1.
What is the InChIKey of CID 100947927?
The InChIKey is YEXLVEINOYSNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45O2/c1-14-23-15-17-24(18-16-23)31(25-19-27(34(2,3)4)32(38)28(20-25)35(5,6)7)26-21-29(36(8,9)10)33(39)30(22-26)37(11,12)13/h1,15-22H,2-13H3.
What are the key properties of CID 100947927?
CID 100947927 has a molecular weight of 521.77 g/mol, XLogP of 9.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100947927 is sourced from PubChem (CID 100947927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).