[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate

C28H26N2O3 — CID 123139814

IUPAC[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate
SMILESCCn1c2ccccc2c2cc(C(=O)C(CCC3CC3)=NOC(=O)c3ccccc3)ccc21
InChIInChI=1S/C28H26N2O3/c1-2-30-25-11-7-6-10-22(25)23-18-21(15-17-26(23)30)27(31)24(16-14-19-12-13-19)29-33-28(32)20-8-4-3-5-9-20/h3-11,15,17-19H,2,12-14,16H2,1H3
InChIKeyMWSQIZCPJKZHEH-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.40
Rot. Bonds8

About [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate

[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 123139814) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate
PubChem CID123139814
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate
SMILESCCn1c2ccccc2c2cc(C(=O)C(CCC3CC3)=NOC(=O)c3ccccc3)ccc21
InChIInChI=1S/C28H26N2O3/c1-2-30-25-11-7-6-10-22(25)23-18-21(15-17-26(23)30)27(31)24(16-14-19-12-13-19)29-33-28(32)20-8-4-3-5-9-20/h3-11,15,17-19H,2,12-14,16H2,1H3
InChIKeyMWSQIZCPJKZHEH-UHFFFAOYSA-N
XLogP6.40
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

[(E)-[4-cyclopropyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902031
[(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902034
[(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate
CID 172973414
[(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 145376485
[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate
CID 76562828
[[3-[4-[4-[6-[N-acetyloxy-C-(2-cyclobutylethyl)carbonimidoyl]-9-ethylcarbazole-3-carbonyl]-3-methylphenyl]cyclohexyl]-1-[7-[4-[3-acetyloxyimino-3-(9-ethylcarbazol-3-yl)propyl]cyclohexyl]-9-ethylcarbazol-3-yl]propylidene]amino] benzoate
CID 123301660
[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate
CID 156769873
9-ethylcarbazole-3-carboxylic acid
CID 4912869
[(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate
CID 141449161
9-ethyl-3-[(E)-2-(9-ethylcarbazol-3-yl)-1,2-diphenylethenyl]carbazole
CID 102220131
[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 175369821
methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 159135539

Frequently Asked Questions

What is the IUPAC name of [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate?
The IUPAC name of [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate (CID 123139814) is [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate.
What is the SMILES notation for [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate?
The canonical SMILES for [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate is CCn1c2ccccc2c2cc(C(=O)C(CCC3CC3)=NOC(=O)c3ccccc3)ccc21.
What is the InChIKey of [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate?
The InChIKey is MWSQIZCPJKZHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-2-30-25-11-7-6-10-22(25)23-18-21(15-17-26(23)30)27(31)24(16-14-19-12-13-19)29-33-28(32)20-8-4-3-5-9-20/h3-11,15,17-19H,2,12-14,16H2,1H3.
What are the key properties of [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate?
[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 438.53 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 123139814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).