(3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione

C27H18N4O3 — CID 168735654

IUPAC(3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione
SMILESCn1c(-c2ccccc2)nc2c1nc(/C=C1\C(=O)Oc3ccccc3C1=O)n2-c1ccccc1
InChIInChI=1S/C27H18N4O3/c1-30-24(17-10-4-2-5-11-17)29-26-25(30)28-22(31(26)18-12-6-3-7-13-18)16-20-23(32)19-14-8-9-15-21(19)34-27(20)33/h2-16H,1H3/b20-16-
InChIKeyBQAZRNMSVCLEHN-SILNSSARSA-N
MW446.47 g/mol
LogP4.61
Rot. Bonds3

About (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione

(3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione (PubChem CID 168735654) has the molecular formula C27H18N4O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione
PubChem CID168735654
Molecular FormulaC27H18N4O3
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name(3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione
SMILESCn1c(-c2ccccc2)nc2c1nc(/C=C1\C(=O)Oc3ccccc3C1=O)n2-c1ccccc1
InChIInChI=1S/C27H18N4O3/c1-30-24(17-10-4-2-5-11-17)29-26-25(30)28-22(31(26)18-12-6-3-7-13-18)16-20-23(32)19-14-8-9-15-21(19)34-27(20)33/h2-16H,1H3/b20-16-
InChIKeyBQAZRNMSVCLEHN-SILNSSARSA-N
XLogP4.61
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione (CID 168735654) is (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione is Cn1c(-c2ccccc2)nc2c1nc(/C=C1\C(=O)Oc3ccccc3C1=O)n2-c1ccccc1.
What is the InChIKey of (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione?
The InChIKey is BQAZRNMSVCLEHN-SILNSSARSA-N. The full InChI is InChI=1S/C27H18N4O3/c1-30-24(17-10-4-2-5-11-17)29-26-25(30)28-22(31(26)18-12-6-3-7-13-18)16-20-23(32)19-14-8-9-15-21(19)34-27(20)33/h2-16H,1H3/b20-16-.
What are the key properties of (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione?
(3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione has a molecular weight of 446.47 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]chromene-2,4-dione is sourced from PubChem (CID 168735654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).