(9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate

C27H29NO2 — CID 152620569

IUPAC(9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate
SMILESCCCc1c(OC(=O)c2ccccc2)cc2c(c1CCC)c1ccccc1n2CC
InChIInChI=1S/C27H29NO2/c1-4-12-20-21(13-5-2)26-22-16-10-11-17-23(22)28(6-3)24(26)18-25(20)30-27(29)19-14-8-7-9-15-19/h7-11,14-18H,4-6,12-13H2,1-3H3
InChIKeyZBKQDNLJJAIBCF-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.94
Rot. Bonds7

About (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate

(9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate (PubChem CID 152620569) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate.

Molecular Properties

Compound Name(9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate
PubChem CID152620569
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate
SMILESCCCc1c(OC(=O)c2ccccc2)cc2c(c1CCC)c1ccccc1n2CC
InChIInChI=1S/C27H29NO2/c1-4-12-20-21(13-5-2)26-22-16-10-11-17-23(22)28(6-3)24(26)18-25(20)30-27(29)19-14-8-7-9-15-19/h7-11,14-18H,4-6,12-13H2,1-3H3
InChIKeyZBKQDNLJJAIBCF-UHFFFAOYSA-N
XLogP6.94
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4,9-triethylcarbazol-2-yl) benzoate
CID 150434883
[9-ethyl-1,3,4-tris(methylamino)carbazol-2-yl] benzoate
CID 174730396
9-ethylcarbazole-3-carboxylic acid
CID 4912869
9-ethyl-3-[(E)-2-(9-ethylcarbazol-3-yl)-1,2-diphenylethenyl]carbazole
CID 102220131
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
CID 177399395
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
CID 175601220
9-ethyl-N,N-dimethylcarbazole-3-carboxamide
CID 163964567
[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
CID 87397239
[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate
CID 156769873
ethyl 4-[(9-ethylcarbazol-3-yl)carbamoylamino]benzoate
CID 17179913

Frequently Asked Questions

What is the IUPAC name of (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate?
The IUPAC name of (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate (CID 152620569) is (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate.
What is the SMILES notation for (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate?
The canonical SMILES for (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate is CCCc1c(OC(=O)c2ccccc2)cc2c(c1CCC)c1ccccc1n2CC.
What is the InChIKey of (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate?
The InChIKey is ZBKQDNLJJAIBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-4-12-20-21(13-5-2)26-22-16-10-11-17-23(22)28(6-3)24(26)18-25(20)30-27(29)19-14-8-7-9-15-19/h7-11,14-18H,4-6,12-13H2,1-3H3.
What are the key properties of (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate?
(9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate has a molecular weight of 399.53 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-3,4-dipropylcarbazol-2-yl) benzoate is sourced from PubChem (CID 152620569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).