ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate

C35H32O8 — CID 141350342

IUPACethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate
SMILESCCOC(=O)c1c2cccccc-2c(C(c2ccc(OC)c(OC)c2)c2c3cccccc-3c(C(=O)OCC)c2O)c1O
InChIInChI=1S/C35H32O8/c1-5-42-34(38)30-23-15-11-7-9-13-21(23)28(32(30)36)27(20-17-18-25(40-3)26(19-20)41-4)29-22-14-10-8-12-16-24(22)31(33(29)37)35(39)43-6-2/h7-19,27,36-37H,5-6H2,1-4H3
InChIKeyLDMZDMHKPIYYRS-UHFFFAOYSA-N
MW580.63 g/mol
LogP6.86
Rot. Bonds9

About ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate

ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate (PubChem CID 141350342) has the molecular formula C35H32O8 and a molecular weight of 580.63 g/mol. Its IUPAC name is ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate
PubChem CID141350342
Molecular FormulaC35H32O8
Molecular Weight580.63 g/mol
Exact Mass580.21
IUPAC Nameethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate
SMILESCCOC(=O)c1c2cccccc-2c(C(c2ccc(OC)c(OC)c2)c2c3cccccc-3c(C(=O)OCC)c2O)c1O
InChIInChI=1S/C35H32O8/c1-5-42-34(38)30-23-15-11-7-9-13-21(23)28(32(30)36)27(20-17-18-25(40-3)26(19-20)41-4)29-22-14-10-8-12-16-24(22)31(33(29)37)35(39)43-6-2/h7-19,27,36-37H,5-6H2,1-4H3
InChIKeyLDMZDMHKPIYYRS-UHFFFAOYSA-N
XLogP6.86
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350352
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 95793135
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
ethyl 1-hydroxy-5,7-dimethoxy-3-phenylnaphthalene-2-carboxylate
CID 132539283
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
ethyl (2R,3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanoate
CID 99864693
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate?
The IUPAC name of ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate (CID 141350342) is ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate.
What is the SMILES notation for ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate?
The canonical SMILES for ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate is CCOC(=O)c1c2cccccc-2c(C(c2ccc(OC)c(OC)c2)c2c3cccccc-3c(C(=O)OCC)c2O)c1O.
What is the InChIKey of ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate?
The InChIKey is LDMZDMHKPIYYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O8/c1-5-42-34(38)30-23-15-11-7-9-13-21(23)28(32(30)36)27(20-17-18-25(40-3)26(19-20)41-4)29-22-14-10-8-12-16-24(22)31(33(29)37)35(39)43-6-2/h7-19,27,36-37H,5-6H2,1-4H3.
What are the key properties of ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate?
ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate has a molecular weight of 580.63 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate is sourced from PubChem (CID 141350342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).