4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate

C19H18ClNO2 — CID 89019451

IUPAC4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate
SMILESO=C(OCCCCCl)c1cccc2c1Cc1ccccc1N=C2
InChIInChI=1S/C19H18ClNO2/c20-10-3-4-11-23-19(22)16-8-5-7-15-13-21-18-9-2-1-6-14(18)12-17(15)16/h1-2,5-9,13H,3-4,10-12H2
InChIKeyOAKQTOICEOGVEN-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.52
Rot. Bonds5

About 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate

4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate (PubChem CID 89019451) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate.

Molecular Properties

Compound Name4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate
PubChem CID89019451
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate
SMILESO=C(OCCCCCl)c1cccc2c1Cc1ccccc1N=C2
InChIInChI=1S/C19H18ClNO2/c20-10-3-4-11-23-19(22)16-8-5-7-15-13-21-18-9-2-1-6-14(18)12-17(15)16/h1-2,5-9,13H,3-4,10-12H2
InChIKeyOAKQTOICEOGVEN-UHFFFAOYSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-chlorododecyl benzoate
CID 89400525
CID 162261871
CID 162261871
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
octyl 10-oxo-9H-thioxanthene-1-carboxylate
CID 70487193
3-chloropropyl 2-methylbenzoate
CID 101290040
butyl 9H-xanthene-1-carboxylate;zinc
CID 66657389
2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 6424032
2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6424034
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
6-chlorohexyl 3-fluorobenzoate
CID 91711869

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate?
The IUPAC name of 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate (CID 89019451) is 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate.
What is the SMILES notation for 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate?
The canonical SMILES for 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate is O=C(OCCCCCl)c1cccc2c1Cc1ccccc1N=C2.
What is the InChIKey of 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate?
The InChIKey is OAKQTOICEOGVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c20-10-3-4-11-23-19(22)16-8-5-7-15-13-21-18-9-2-1-6-14(18)12-17(15)16/h1-2,5-9,13H,3-4,10-12H2.
What are the key properties of 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate?
4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate is sourced from PubChem (CID 89019451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).