CID 1401439

C33H21BrO5 — CID 1401439

IUPAC—
SMILESCc1ccc([C@@H]2C3(O[C@H](c4ccc(Br)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H21BrO5/c1-18-10-12-19(13-11-18)26-32(27(35)22-6-2-3-7-23(22)28(32)36)31(20-14-16-21(34)17-15-20)39-33(26)29(37)24-8-4-5-9-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m0/s1
InChIKeyNBZCJMKTRNCKLX-SUYBVONHSA-N
MW577.43 g/mol
LogP6.50
Rot. Bonds2

About CID 1401439

CID 1401439 (PubChem CID 1401439) has the molecular formula C33H21BrO5 and a molecular weight of 577.43 g/mol.

Molecular Properties

Compound NameCID 1401439
PubChem CID1401439
Molecular FormulaC33H21BrO5
Molecular Weight577.43 g/mol
Exact Mass576.06
IUPAC Name—
SMILESCc1ccc([C@@H]2C3(O[C@H](c4ccc(Br)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H21BrO5/c1-18-10-12-19(13-11-18)26-32(27(35)22-6-2-3-7-23(22)28(32)36)31(20-14-16-21(34)17-15-20)39-33(26)29(37)24-8-4-5-9-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m0/s1
InChIKeyNBZCJMKTRNCKLX-SUYBVONHSA-N
XLogP6.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.43
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 1401439?
The IUPAC name of CID 1401439 (CID 1401439) is not available.
What is the SMILES notation for CID 1401439?
The canonical SMILES for CID 1401439 is Cc1ccc([C@@H]2C3(O[C@H](c4ccc(Br)cc4)C24C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of CID 1401439?
The InChIKey is NBZCJMKTRNCKLX-SUYBVONHSA-N. The full InChI is InChI=1S/C33H21BrO5/c1-18-10-12-19(13-11-18)26-32(27(35)22-6-2-3-7-23(22)28(32)36)31(20-14-16-21(34)17-15-20)39-33(26)29(37)24-8-4-5-9-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m0/s1.
What are the key properties of CID 1401439?
CID 1401439 has a molecular weight of 577.43 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 1401439 is sourced from PubChem (CID 1401439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).