2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal

C19H18O2 — CID 54347581

IUPAC2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal
SMILESC=CCC(C=O)C1c2ccccc2COc2ccccc21
InChIInChI=1S/C19H18O2/c1-2-7-14(12-20)19-16-9-4-3-8-15(16)13-21-18-11-6-5-10-17(18)19/h2-6,8-12,14,19H,1,7,13H2
InChIKeyUDJLKBOBMFPKOC-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.10
Rot. Bonds4

About 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal

2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal (PubChem CID 54347581) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal
PubChem CID54347581
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal
SMILESC=CCC(C=O)C1c2ccccc2COc2ccccc21
InChIInChI=1S/C19H18O2/c1-2-7-14(12-20)19-16-9-4-3-8-15(16)13-21-18-11-6-5-10-17(18)19/h2-6,8-12,14,19H,1,7,13H2
InChIKeyUDJLKBOBMFPKOC-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-xanthen-9-yl)octanal
CID 88882141
11-methylsulfonyl-6,11-dihydrobenzo[c][1]benzoxepine
CID 57006154
11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile
CID 10243781
N-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)hydroxylamine
CID 22463213
(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 129362706
3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanal
CID 89301033
2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylethanamine
CID 163547176
N-[(11S)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetamide
CID 125463978
1-(3,4-dihydro-2H-chromen-3-yl)-N-ethylbut-3-en-1-amine
CID 65412063
2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 10356324
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
CID 116659873
1-(3,4-dihydro-2H-chromen-3-yl)but-3-enylhydrazine
CID 105234005

Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal (CID 54347581) is 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal is C=CCC(C=O)C1c2ccccc2COc2ccccc21.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal?
The InChIKey is UDJLKBOBMFPKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-2-7-14(12-20)19-16-9-4-3-8-15(16)13-21-18-11-6-5-10-17(18)19/h2-6,8-12,14,19H,1,7,13H2.
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal?
2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal has a molecular weight of 278.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal is sourced from PubChem (CID 54347581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).