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

C44H40O4 — CID 102042073

IUPAC1-[3-[3-(3-acetyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)azulene-1-carbonyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2cc(C(=O)c3cc(C(C)=O)c4c(C)ccc(C(C)C)cc3-4)c3cccccc2-3)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C44H40O4/c1-23(2)29-16-14-25(5)41-33(27(7)45)20-39(35(41)18-29)43(47)37-22-38(32-13-11-9-10-12-31(32)37)44(48)40-21-34(28(8)46)42-26(6)15-17-30(24(3)4)19-36(40)42/h9-24H,1-8H3
InChIKeyHAYDBTDYAAGVJQ-UHFFFAOYSA-N
MW632.80 g/mol
LogP10.73
Rot. Bonds8

About 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

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 (PubChem CID 102042073) has the molecular formula C44H40O4 and a molecular weight of 632.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[3-(3-acetyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)azulene-1-carbonyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
PubChem CID102042073
Molecular FormulaC44H40O4
Molecular Weight632.80 g/mol
Exact Mass632.29
IUPAC Name1-[3-[3-(3-acetyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)azulene-1-carbonyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2cc(C(=O)c3cc(C(C)=O)c4c(C)ccc(C(C)C)cc3-4)c3cccccc2-3)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C44H40O4/c1-23(2)29-16-14-25(5)41-33(27(7)45)20-39(35(41)18-29)43(47)37-22-38(32-13-11-9-10-12-31(32)37)44(48)40-21-34(28(8)46)42-26(6)15-17-30(24(3)4)19-36(40)42/h9-24H,1-8H3
InChIKeyHAYDBTDYAAGVJQ-UHFFFAOYSA-N
XLogP10.73
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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

1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
CID 102042066
1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone
CID 102213897
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-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
CID 82470282
N-(diaminomethylidene)-2-[2-(2-methyl-5-propan-2-ylphenyl)phenyl]acetamide
CID 123850419
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
methyl 3-acetylazulene-1-carboxylate
CID 11241652
2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol
CID 136798597
[2,5-di(propan-2-yl)phenyl]-phenylmethanone
CID 165349442
1-[2-amino-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
CID 104529321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cc(C(=O)c2cc(C(=O)c3cc(C(C)=O)c4c(C)ccc(C(C)C)cc3-4)c3cccccc2-3)c2cc(C(C)C)ccc(C)c1-2.
What is the InChIKey of 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?
The InChIKey is HAYDBTDYAAGVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O4/c1-23(2)29-16-14-25(5)41-33(27(7)45)20-39(35(41)18-29)43(47)37-22-38(32-13-11-9-10-12-31(32)37)44(48)40-21-34(28(8)46)42-26(6)15-17-30(24(3)4)19-36(40)42/h9-24H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 632.80 g/mol, XLogP of 10.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102042073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).