CID 139216473

C27H21Cl2N3O4 — CID 139216473

IUPAC—
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccc(Cl)c(Cl)c1)CN(C)[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H21Cl2N3O4/c1-30-13-18(15-10-11-19(28)20(29)12-15)26(23(34)31(2)25(36)32(3)24(26)35)27(30)17-9-5-7-14-6-4-8-16(21(14)17)22(27)33/h4-12,18H,13H2,1-3H3/t18-,27-/m0/s1
InChIKeyBNLYRNNYKAUSHO-MYUZEXMDSA-N
MW522.39 g/mol
LogP4.30
Rot. Bonds1

About CID 139216473

CID 139216473 (PubChem CID 139216473) has the molecular formula C27H21Cl2N3O4 and a molecular weight of 522.39 g/mol.

Molecular Properties

Compound NameCID 139216473
PubChem CID139216473
Molecular FormulaC27H21Cl2N3O4
Molecular Weight522.39 g/mol
Exact Mass521.09
IUPAC Name—
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccc(Cl)c(Cl)c1)CN(C)[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H21Cl2N3O4/c1-30-13-18(15-10-11-19(28)20(29)12-15)26(23(34)31(2)25(36)32(3)24(26)35)27(30)17-9-5-7-14-6-4-8-16(21(14)17)22(27)33/h4-12,18H,13H2,1-3H3/t18-,27-/m0/s1
InChIKeyBNLYRNNYKAUSHO-MYUZEXMDSA-N
XLogP4.30
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139216473?
The IUPAC name of CID 139216473 (CID 139216473) is not available.
What is the SMILES notation for CID 139216473?
The canonical SMILES for CID 139216473 is CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccc(Cl)c(Cl)c1)CN(C)[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 139216473?
The InChIKey is BNLYRNNYKAUSHO-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H21Cl2N3O4/c1-30-13-18(15-10-11-19(28)20(29)12-15)26(23(34)31(2)25(36)32(3)24(26)35)27(30)17-9-5-7-14-6-4-8-16(21(14)17)22(27)33/h4-12,18H,13H2,1-3H3/t18-,27-/m0/s1.
What are the key properties of CID 139216473?
CID 139216473 has a molecular weight of 522.39 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139216473 is sourced from PubChem (CID 139216473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).