4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid

C27H34N2O4 — CID 140998422

IUPAC4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
SMILESCCCOc1cc(OCCCC(=O)O)cc2c3ccccc3n(CCCCCCCC#N)c12
InChIInChI=1S/C27H34N2O4/c1-2-17-33-25-20-21(32-18-11-14-26(30)31)19-23-22-12-7-8-13-24(22)29(27(23)25)16-10-6-4-3-5-9-15-28/h7-8,12-13,19-20H,2-6,9-11,14,16-18H2,1H3,(H,30,31)
InChIKeyHTZZJRHCJREKQN-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.69
Rot. Bonds15

About 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid

4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid (PubChem CID 140998422) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
PubChem CID140998422
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
SMILESCCCOc1cc(OCCCC(=O)O)cc2c3ccccc3n(CCCCCCCC#N)c12
InChIInChI=1S/C27H34N2O4/c1-2-17-33-25-20-21(32-18-11-14-26(30)31)19-23-22-12-7-8-13-24(22)29(27(23)25)16-10-6-4-3-5-9-15-28/h7-8,12-13,19-20H,2-6,9-11,14,16-18H2,1H3,(H,30,31)
InChIKeyHTZZJRHCJREKQN-UHFFFAOYSA-N
XLogP6.69
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
CID 22738958
2-dodecoxy-9-dodecylcarbazole
CID 15163810
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
4-(1-benzyl-2-oxoquinolin-4-yl)oxybutanoic acid
CID 53212411
9-octylcarbazol-1-ol
CID 160567195
(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472411
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
benzene;9-octylcarbazole
CID 175067369
6-(12-ethyl-7,14-dioxoquinolino[2,3-b]acridin-5-yl)hexanoic acid
CID 67024047

Frequently Asked Questions

What is the IUPAC name of 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid?
The IUPAC name of 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid (CID 140998422) is 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid.
What is the SMILES notation for 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid?
The canonical SMILES for 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid is CCCOc1cc(OCCCC(=O)O)cc2c3ccccc3n(CCCCCCCC#N)c12.
What is the InChIKey of 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid?
The InChIKey is HTZZJRHCJREKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-2-17-33-25-20-21(32-18-11-14-26(30)31)19-23-22-12-7-8-13-24(22)29(27(23)25)16-10-6-4-3-5-9-15-28/h7-8,12-13,19-20H,2-6,9-11,14,16-18H2,1H3,(H,30,31).
What are the key properties of 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid?
4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid has a molecular weight of 450.58 g/mol, XLogP of 6.69, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid is sourced from PubChem (CID 140998422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).