CID 176618230

C27H19NO5 — CID 176618230

IUPAC—
SMILESCOc1ccc(C(=O)c2cc3cc(N4C(=O)[C]5[C](C4=O)[C@@H]4C=C[C@H]5C5CC54)ccc3o2)cc1
InChIInChI=1S/C27H19NO5/c1-32-16-5-2-13(3-6-16)25(29)22-11-14-10-15(4-9-21(14)33-22)28-26(30)23-17-7-8-18(20-12-19(17)20)24(23)27(28)31/h2-11,17-20H,12H2,1H3/t17-,18+,19?,20?
InChIKeyOMLYJYWUETYSIS-VCWRXUFXSA-N
MW437.45 g/mol
LogP4.15
Rot. Bonds4

About CID 176618230

CID 176618230 (PubChem CID 176618230) has the molecular formula C27H19NO5 and a molecular weight of 437.45 g/mol.

Molecular Properties

Compound NameCID 176618230
PubChem CID176618230
Molecular FormulaC27H19NO5
Molecular Weight437.45 g/mol
Exact Mass437.13
IUPAC Name—
SMILESCOc1ccc(C(=O)c2cc3cc(N4C(=O)[C]5[C](C4=O)[C@@H]4C=C[C@H]5C5CC54)ccc3o2)cc1
InChIInChI=1S/C27H19NO5/c1-32-16-5-2-13(3-6-16)25(29)22-11-14-10-15(4-9-21(14)33-22)28-26(30)23-17-7-8-18(20-12-19(17)20)24(23)27(28)31/h2-11,17-20H,12H2,1H3/t17-,18+,19?,20?
InChIKeyOMLYJYWUETYSIS-VCWRXUFXSA-N
XLogP4.15
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176618230?
The IUPAC name of CID 176618230 (CID 176618230) is not available.
What is the SMILES notation for CID 176618230?
The canonical SMILES for CID 176618230 is COc1ccc(C(=O)c2cc3cc(N4C(=O)[C]5[C](C4=O)[C@@H]4C=C[C@H]5C5CC54)ccc3o2)cc1.
What is the InChIKey of CID 176618230?
The InChIKey is OMLYJYWUETYSIS-VCWRXUFXSA-N. The full InChI is InChI=1S/C27H19NO5/c1-32-16-5-2-13(3-6-16)25(29)22-11-14-10-15(4-9-21(14)33-22)28-26(30)23-17-7-8-18(20-12-19(17)20)24(23)27(28)31/h2-11,17-20H,12H2,1H3/t17-,18+,19?,20?.
What are the key properties of CID 176618230?
CID 176618230 has a molecular weight of 437.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176618230 is sourced from PubChem (CID 176618230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).