methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate

C35H29NO6 — CID 101134816

IUPACmethyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)CN(CC(=O)c2cc(C(=O)OC)c3cccccc2-3)c2ccc(C)cc2)c2cccccc1-2
InChIInChI=1S/C35H29NO6/c1-22-14-16-23(17-15-22)36(20-32(37)28-18-30(34(39)41-2)26-12-8-4-6-10-24(26)28)21-33(38)29-19-31(35(40)42-3)27-13-9-5-7-11-25(27)29/h4-19H,20-21H2,1-3H3
InChIKeyXNOCPFTVZKAVKA-UHFFFAOYSA-N
MW559.62 g/mol
LogP6.35
Rot. Bonds9

About methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate

methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate (PubChem CID 101134816) has the molecular formula C35H29NO6 and a molecular weight of 559.62 g/mol. Its IUPAC name is methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate
PubChem CID101134816
Molecular FormulaC35H29NO6
Molecular Weight559.62 g/mol
Exact Mass559.20
IUPAC Namemethyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)CN(CC(=O)c2cc(C(=O)OC)c3cccccc2-3)c2ccc(C)cc2)c2cccccc1-2
InChIInChI=1S/C35H29NO6/c1-22-14-16-23(17-15-22)36(20-32(37)28-18-30(34(39)41-2)26-12-8-4-6-10-24(26)28)21-33(38)29-19-31(35(40)42-3)27-13-9-5-7-11-25(27)29/h4-19H,20-21H2,1-3H3
InChIKeyXNOCPFTVZKAVKA-UHFFFAOYSA-N
XLogP6.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate 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

methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate
CID 11068444
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
1-(2,4-dimethylphenyl)-2-(N-ethylanilino)ethanone
CID 21420194
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 2-(2-acetylphenyl)-4-methylbenzoate
CID 143835405
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
methyl 3-(4-hydroxybutyl)azulene-1-carboxylate
CID 10106569
methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate
CID 160873302
methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate
CID 10882473
methyl 2-dibenzofuran-1-yl-5-phenylbenzoate
CID 154647061

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate?
The IUPAC name of methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate (CID 101134816) is methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate?
The canonical SMILES for methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate is COC(=O)c1cc(C(=O)CN(CC(=O)c2cc(C(=O)OC)c3cccccc2-3)c2ccc(C)cc2)c2cccccc1-2.
What is the InChIKey of methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate?
The InChIKey is XNOCPFTVZKAVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO6/c1-22-14-16-23(17-15-22)36(20-32(37)28-18-30(34(39)41-2)26-12-8-4-6-10-24(26)28)21-33(38)29-19-31(35(40)42-3)27-13-9-5-7-11-25(27)29/h4-19H,20-21H2,1-3H3.
What are the key properties of methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate?
methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate has a molecular weight of 559.62 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate is sourced from PubChem (CID 101134816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).