[(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate

C29H32N2O2 — CID 177493893

IUPAC[(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/C29H32N2O2/c1-19(32)33-30-18-20-8-12-23(13-9-20)31-26-14-10-21(28(2,3)4)16-24(26)25-17-22(29(5,6)7)11-15-27(25)31/h8-18H,1-7H3/b30-18+
InChIKeyAFLVLGWFZIWYKG-UXHLAJHPSA-N
MW440.59 g/mol
LogP7.28
Rot. Bonds3

About [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate

[(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate (PubChem CID 177493893) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate
PubChem CID177493893
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name[(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/C29H32N2O2/c1-19(32)33-30-18-20-8-12-23(13-9-20)31-26-14-10-21(28(2,3)4)16-24(26)25-17-22(29(5,6)7)11-15-27(25)31/h8-18H,1-7H3/b30-18+
InChIKeyAFLVLGWFZIWYKG-UXHLAJHPSA-N
XLogP7.28
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
CID 24808308
[(4-chlorophenyl)methylideneamino] acetate
CID 57215525
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione
CID 118655447
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 102283444
6,20-bis(3,6-ditert-butylcarbazol-9-yl)-10,16-diphenyl-10,16-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 146666361
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
2,7-ditert-butyl-10-(4-phenylphenyl)acridin-9-one
CID 176670415
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
[(E)-[4-(diethylamino)phenyl]methylideneamino] acetate
CID 87078724
4-(3,6-ditert-butylcarbazol-9-yl)-2,6-dimethylbenzaldehyde
CID 164801065

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate?
The IUPAC name of [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate (CID 177493893) is [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate?
The canonical SMILES for [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate is CC(=O)O/N=C/c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1.
What is the InChIKey of [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate?
The InChIKey is AFLVLGWFZIWYKG-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-19(32)33-30-18-20-8-12-23(13-9-20)31-26-14-10-21(28(2,3)4)16-24(26)25-17-22(29(5,6)7)11-15-27(25)31/h8-18H,1-7H3/b30-18+.
What are the key properties of [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate?
[(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate has a molecular weight of 440.59 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate is sourced from PubChem (CID 177493893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).