1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone

C38H36O3 — CID 102042066

IUPAC1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2cc(C(=O)c3ccccc3)c3c(C)ccc(C(C)C)cc2-3)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C38H36O3/c1-21(2)27-15-13-23(5)35-29(25(7)39)19-32(30(35)17-27)38(41)33-20-34(37(40)26-11-9-8-10-12-26)36-24(6)14-16-28(22(3)4)18-31(33)36/h8-22H,1-7H3
InChIKeyIFCAMAWGGSIVPJ-UHFFFAOYSA-N
MW540.70 g/mol
LogP9.42
Rot. Bonds7

About 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone

1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone (PubChem CID 102042066) has the molecular formula C38H36O3 and a molecular weight of 540.70 g/mol. Its IUPAC name is 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
PubChem CID102042066
Molecular FormulaC38H36O3
Molecular Weight540.70 g/mol
Exact Mass540.27
IUPAC Name1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2cc(C(=O)c3ccccc3)c3c(C)ccc(C(C)C)cc2-3)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C38H36O3/c1-21(2)27-15-13-23(5)35-29(25(7)39)19-32(30(35)17-27)38(41)33-20-34(37(40)26-11-9-8-10-12-26)36-24(6)14-16-28(22(3)4)18-31(33)36/h8-22H,1-7H3
InChIKeyIFCAMAWGGSIVPJ-UHFFFAOYSA-N
XLogP9.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-(3-acetyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)azulene-1-carbonyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
CID 102042073
[2,5-di(propan-2-yl)phenyl]-phenylmethanone
CID 165349442
[3-(2-benzoyl-4-propan-2-ylphenyl)phenyl]-(4-hydroxyphenyl)methanone
CID 118052054
1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
CID 12822785
[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate
CID 177428151
[2-amino-5-(1-hydroxyethyl)phenyl]-phenylmethanone
CID 154157308
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
(2,4-dimethylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43337891
3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid
CID 139771660
1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone
CID 102213897
1-(2-benzoylphenyl)ethanone;molecular nitrogen
CID 174779565
(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone?
The IUPAC name of 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone (CID 102042066) is 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone?
The canonical SMILES for 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone is CC(=O)c1cc(C(=O)c2cc(C(=O)c3ccccc3)c3c(C)ccc(C(C)C)cc2-3)c2cc(C(C)C)ccc(C)c1-2.
What is the InChIKey of 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone?
The InChIKey is IFCAMAWGGSIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O3/c1-21(2)27-15-13-23(5)35-29(25(7)39)19-32(30(35)17-27)38(41)33-20-34(37(40)26-11-9-8-10-12-26)36-24(6)14-16-28(22(3)4)18-31(33)36/h8-22H,1-7H3.
What are the key properties of 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone?
1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone has a molecular weight of 540.70 g/mol, XLogP of 9.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone is sourced from PubChem (CID 102042066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).