1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one

C24H18O2 — CID 171392837

IUPAC1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cccc2c1C1c3ccccc3C2c2cccc(OC)c21
InChIInChI=1S/C24H18O2/c1-3-19(25)16-10-6-11-17-21-14-8-4-5-9-15(14)24(22(16)17)23-18(21)12-7-13-20(23)26-2/h3-13,21,24H,1H2,2H3
InChIKeyUJNUMRNYQXQDME-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.05
Rot. Bonds3

About 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one

1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one (PubChem CID 171392837) has the molecular formula C24H18O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one
PubChem CID171392837
Molecular FormulaC24H18O2
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Name1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cccc2c1C1c3ccccc3C2c2cccc(OC)c21
InChIInChI=1S/C24H18O2/c1-3-19(25)16-10-6-11-17-21-14-8-4-5-9-15(14)24(22(16)17)23-18(21)12-7-13-20(23)26-2/h3-13,21,24H,1H2,2H3
InChIKeyUJNUMRNYQXQDME-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one with MolForge

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Related Compounds

10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
1-(2-fluoro-3-methoxyphenyl)prop-2-en-1-one
CID 103453675
2-methoxy-7-phenylbicyclo[4.1.0]hepta-1(6),2,4-triene
CID 174806926
2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
CID 2751882
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CID 177056846
1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
CID 118550411
(2-methoxyphenyl) prop-2-enoate
CID 22987486
bis(2-cyclopropyl-3-methoxyphenyl)methanone
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CID 12651971
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CID 174959963
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CID 12996468
2-(2-methoxyphenyl)prop-2-enamide
CID 67011938

Frequently Asked Questions

What is the IUPAC name of 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one?
The IUPAC name of 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one (CID 171392837) is 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one?
The canonical SMILES for 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one is C=CC(=O)c1cccc2c1C1c3ccccc3C2c2cccc(OC)c21.
What is the InChIKey of 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one?
The InChIKey is UJNUMRNYQXQDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2/c1-3-19(25)16-10-6-11-17-21-14-8-4-5-9-15(14)24(22(16)17)23-18(21)12-7-13-20(23)26-2/h3-13,21,24H,1H2,2H3.
What are the key properties of 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one?
1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one has a molecular weight of 338.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one is sourced from PubChem (CID 171392837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).