ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one

C25H32O2 — CID 145204920

IUPACethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one
SMILESC/C=C\C=C(/CC)C1C=COc2ccc3ccccc3c2C1=O.CC.CC
InChIInChI=1S/C21H20O2.2C2H6/c1-3-5-8-15(4-2)18-13-14-23-19-12-11-16-9-6-7-10-17(16)20(19)21(18)22;2*1-2/h3,5-14,18H,4H2,1-2H3;2*1-2H3/b5-3-,15-8+;;
InChIKeyWBAZWYYQTJRZCA-JVNXRWKUSA-N
MW364.53 g/mol
LogP7.51
Rot. Bonds3

About ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one

ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one (PubChem CID 145204920) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one.

Molecular Properties

Compound Nameethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one
PubChem CID145204920
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Nameethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one
SMILESC/C=C\C=C(/CC)C1C=COc2ccc3ccccc3c2C1=O.CC.CC
InChIInChI=1S/C21H20O2.2C2H6/c1-3-5-8-15(4-2)18-13-14-23-19-12-11-16-9-6-7-10-17(16)20(19)21(18)22;2*1-2/h3,5-14,18H,4H2,1-2H3;2*1-2H3/b5-3-,15-8+;;
InChIKeyWBAZWYYQTJRZCA-JVNXRWKUSA-N
XLogP7.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-[(Z)-but-2-enyl]-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 10524183
14-(2-ethylcyclopentyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene-13,15-dione
CID 146221039
5-hexa-2,4-dien-2-ylbenzo[10]annulene
CID 123186746
11-fluoro-7a,11a-dihydrobenzo[a]xanthen-12-one
CID 145218750
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
N-(2-methylnaphthalen-1-yl)but-2-enamide
CID 154201467
hydron;13,13'-spirobi[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 134904349
2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one
CID 145204602
14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 11477920
2-benzoyl-1,2-dihydrobenzo[f]chromen-3-one;ethane
CID 123143178
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one?
The IUPAC name of ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one (CID 145204920) is ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one.
What is the SMILES notation for ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one?
The canonical SMILES for ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one is C/C=C\C=C(/CC)C1C=COc2ccc3ccccc3c2C1=O.CC.CC.
What is the InChIKey of ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one?
The InChIKey is WBAZWYYQTJRZCA-JVNXRWKUSA-N. The full InChI is InChI=1S/C21H20O2.2C2H6/c1-3-5-8-15(4-2)18-13-14-23-19-12-11-16-9-6-7-10-17(16)20(19)21(18)22;2*1-2/h3,5-14,18H,4H2,1-2H3;2*1-2H3/b5-3-,15-8+;;.
What are the key properties of ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one?
ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one has a molecular weight of 364.53 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-2H-benzo[g][1]benzoxepin-1-one is sourced from PubChem (CID 145204920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).