(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde

C17H16O2 — CID 129362706

IUPAC(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
SMILESCCc1ccc2c(c1)[C@@H](C=O)c1ccccc1CO2
InChIInChI=1S/C17H16O2/c1-2-12-7-8-17-15(9-12)16(10-18)14-6-4-3-5-13(14)11-19-17/h3-10,16H,2,11H2,1H3/t16-/m0/s1
InChIKeyQWVLTMSTSGYNKY-INIZCTEOSA-N
MW252.31 g/mol
LogP3.47
Rot. Bonds2

About (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde

(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde (PubChem CID 129362706) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde.

Molecular Properties

Compound Name(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
PubChem CID129362706
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
SMILESCCc1ccc2c(c1)[C@@H](C=O)c1ccccc1CO2
InChIInChI=1S/C17H16O2/c1-2-12-7-8-17-15(9-12)16(10-18)14-6-4-3-5-13(14)11-19-17/h3-10,16H,2,11H2,1H3/t16-/m0/s1
InChIKeyQWVLTMSTSGYNKY-INIZCTEOSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 10356324
11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile
CID 10243781
(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 125471015
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
2,4-diethyl-9H-xanthene-9-carbaldehyde
CID 174679590
(6-ethyl-3,4-dihydro-2H-chromen-4-yl)methanamine
CID 82075648
2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
CID 10780497
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
CID 10411622
2-(5-ethyl-2,3-dihydro-1-benzofuran-3-yl)ethanamine
CID 21460973
methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 21162715
2-[[2-[(6-ethylquinolin-2-yl)methoxy]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]oxy]acetic acid
CID 70194925

Frequently Asked Questions

What is the IUPAC name of (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The IUPAC name of (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde (CID 129362706) is (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde.
What is the SMILES notation for (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The canonical SMILES for (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde is CCc1ccc2c(c1)[C@@H](C=O)c1ccccc1CO2.
What is the InChIKey of (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The InChIKey is QWVLTMSTSGYNKY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-12-7-8-17-15(9-12)16(10-18)14-6-4-3-5-13(14)11-19-17/h3-10,16H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde has a molecular weight of 252.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde is sourced from PubChem (CID 129362706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).