CID 71561309

C31H23NO4 — CID 71561309

IUPAC—
SMILESCN1C[C@H](c2ccc(C(=O)O)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C31H23NO4/c1-32-17-25(18-12-14-20(15-13-18)29(35)36)30(16-21-6-2-3-9-22(21)27(30)33)31(32)24-11-5-8-19-7-4-10-23(26(19)24)28(31)34/h2-15,25H,16-17H2,1H3,(H,35,36)/t25-,30+,31+/m1/s1
InChIKeyGDGGTIFTAAHFFO-IUNZSJPTSA-N
MW473.53 g/mol
LogP5.08
Rot. Bonds2

About CID 71561309

CID 71561309 (PubChem CID 71561309) has the molecular formula C31H23NO4 and a molecular weight of 473.53 g/mol.

Molecular Properties

Compound NameCID 71561309
PubChem CID71561309
Molecular FormulaC31H23NO4
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name—
SMILESCN1C[C@H](c2ccc(C(=O)O)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C31H23NO4/c1-32-17-25(18-12-14-20(15-13-18)29(35)36)30(16-21-6-2-3-9-22(21)27(30)33)31(32)24-11-5-8-19-7-4-10-23(26(19)24)28(31)34/h2-15,25H,16-17H2,1H3,(H,35,36)/t25-,30+,31+/m1/s1
InChIKeyGDGGTIFTAAHFFO-IUNZSJPTSA-N
XLogP5.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71561309?
The IUPAC name of CID 71561309 (CID 71561309) is not available.
What is the SMILES notation for CID 71561309?
The canonical SMILES for CID 71561309 is CN1C[C@H](c2ccc(C(=O)O)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13.
What is the InChIKey of CID 71561309?
The InChIKey is GDGGTIFTAAHFFO-IUNZSJPTSA-N. The full InChI is InChI=1S/C31H23NO4/c1-32-17-25(18-12-14-20(15-13-18)29(35)36)30(16-21-6-2-3-9-22(21)27(30)33)31(32)24-11-5-8-19-7-4-10-23(26(19)24)28(31)34/h2-15,25H,16-17H2,1H3,(H,35,36)/t25-,30+,31+/m1/s1.
What are the key properties of CID 71561309?
CID 71561309 has a molecular weight of 473.53 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71561309 is sourced from PubChem (CID 71561309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).