(8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate

C28H35NO3 — CID 23470423

IUPAC(8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate
SMILESCCCCCCn1c2c(c3cccc(CC)c31)CC(OC(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C28H35NO3/c1-4-6-7-8-18-29-26-17-16-23(32-28(30)21-12-14-22(31-3)15-13-21)19-25(26)24-11-9-10-20(5-2)27(24)29/h9-15,23H,4-8,16-19H2,1-3H3
InChIKeyUHAIZAPDIPEHKR-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.51
Rot. Bonds9

About (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate

(8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate (PubChem CID 23470423) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate
PubChem CID23470423
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate
SMILESCCCCCCn1c2c(c3cccc(CC)c31)CC(OC(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C28H35NO3/c1-4-6-7-8-18-29-26-17-16-23(32-28(30)21-12-14-22(31-3)15-13-21)19-25(26)24-11-9-10-20(5-2)27(24)29/h9-15,23H,4-8,16-19H2,1-3H3
InChIKeyUHAIZAPDIPEHKR-UHFFFAOYSA-N
XLogP6.51
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate
CID 12891847
icosyl 4-methoxybenzoate
CID 71438594
bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
CID 175601220
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
CID 19819438
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
4-methoxy-N-(9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl)benzamide
CID 113096656
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate
CID 89155556

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate?
The IUPAC name of (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate (CID 23470423) is (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate.
What is the SMILES notation for (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate?
The canonical SMILES for (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate is CCCCCCn1c2c(c3cccc(CC)c31)CC(OC(=O)c1ccc(OC)cc1)CC2.
What is the InChIKey of (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate?
The InChIKey is UHAIZAPDIPEHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-4-6-7-8-18-29-26-17-16-23(32-28(30)21-12-14-22(31-3)15-13-21)19-25(26)24-11-9-10-20(5-2)27(24)29/h9-15,23H,4-8,16-19H2,1-3H3.
What are the key properties of (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate?
(8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate has a molecular weight of 433.59 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-9-hexyl-1,2,3,4-tetrahydrocarbazol-3-yl) 4-methoxybenzoate is sourced from PubChem (CID 23470423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).