[6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone

C28H28N2O2 — CID 167229657

IUPAC[6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
SMILESC=CCC/C(=N\OC)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
InChIInChI=1S/C28H28N2O2/c1-5-7-12-25(29-32-4)20-13-15-26-23(17-20)24-18-21(14-16-27(24)30(26)6-2)28(31)22-11-9-8-10-19(22)3/h5,8-11,13-18H,1,6-7,12H2,2-4H3/b29-25+
InChIKeyYAXSWLHAZAQRBI-XLVZBRSZSA-N
MW424.54 g/mol
LogP6.67
Rot. Bonds8

About [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone

[6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone (PubChem CID 167229657) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
PubChem CID167229657
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
SMILESC=CCC/C(=N\OC)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
InChIInChI=1S/C28H28N2O2/c1-5-7-12-25(29-32-4)20-13-15-26-23(17-20)24-18-21(14-16-27(24)30(26)6-2)28(31)22-11-9-8-10-19(22)3/h5,8-11,13-18H,1,6-7,12H2,2-4H3/b29-25+
InChIKeyYAXSWLHAZAQRBI-XLVZBRSZSA-N
XLogP6.67
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-en-1-one
CID 167229658
[9-ethyl-6-[(E)-N-hydroxy-C-propylcarbonimidoyl]carbazol-3-yl]-(2-methylphenyl)methanone
CID 155166271
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene
CID 143868635
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate
CID 58122004
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
N-methoxy-1-(2-methylphenyl)pent-4-en-1-imine
CID 163212329
[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]methylideneamino] acetate
CID 76569446
[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate
CID 58122005
(6-deuterio-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 175814606
[(Z)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(3-methylcyclopentyl)propylidene]amino] acetate
CID 172921191
(6-butyl-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 141217378

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone?
The IUPAC name of [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone (CID 167229657) is [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone is C=CCC/C(=N\OC)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.
What is the InChIKey of [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone?
The InChIKey is YAXSWLHAZAQRBI-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-5-7-12-25(29-32-4)20-13-15-26-23(17-20)24-18-21(14-16-27(24)30(26)6-2)28(31)22-11-9-8-10-19(22)3/h5,8-11,13-18H,1,6-7,12H2,2-4H3/b29-25+.
What are the key properties of [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone?
[6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone has a molecular weight of 424.54 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-C-but-3-enyl-N-methoxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 167229657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).