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

C33H27NO8 — CID 141350352

IUPACethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
SMILESCCOC(=O)c1c2cccccc-2c(C(c2ccc([N+](=O)[O-])cc2)c2c3cccccc-3c(C(=O)OCC)c2O)c1O
InChIInChI=1S/C33H27NO8/c1-3-41-32(37)28-23-13-9-5-7-11-21(23)26(30(28)35)25(19-15-17-20(18-16-19)34(39)40)27-22-12-8-6-10-14-24(22)29(31(27)36)33(38)42-4-2/h5-18,25,35-36H,3-4H2,1-2H3
InChIKeyXHHQNOVXUBLELR-UHFFFAOYSA-N
MW565.58 g/mol
LogP6.75
Rot. Bonds8

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

ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate (PubChem CID 141350352) has the molecular formula C33H27NO8 and a molecular weight of 565.58 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
PubChem CID141350352
Molecular FormulaC33H27NO8
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Nameethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
SMILESCCOC(=O)c1c2cccccc-2c(C(c2ccc([N+](=O)[O-])cc2)c2c3cccccc-3c(C(=O)OCC)c2O)c1O
InChIInChI=1S/C33H27NO8/c1-3-41-32(37)28-23-13-9-5-7-11-21(23)26(30(28)35)25(19-15-17-20(18-16-19)34(39)40)27-22-12-8-6-10-14-24(22)29(31(27)36)33(38)42-4-2/h5-18,25,35-36H,3-4H2,1-2H3
InChIKeyXHHQNOVXUBLELR-UHFFFAOYSA-N
XLogP6.75
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3,4-dimethoxyphenyl)-(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350342
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
CID 34177131
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate?
The IUPAC name of ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate (CID 141350352) is ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate.
What is the SMILES notation for ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate?
The canonical SMILES for ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate is CCOC(=O)c1c2cccccc-2c(C(c2ccc([N+](=O)[O-])cc2)c2c3cccccc-3c(C(=O)OCC)c2O)c1O.
What is the InChIKey of ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate?
The InChIKey is XHHQNOVXUBLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO8/c1-3-41-32(37)28-23-13-9-5-7-11-21(23)26(30(28)35)25(19-15-17-20(18-16-19)34(39)40)27-22-12-8-6-10-14-24(22)29(31(27)36)33(38)42-4-2/h5-18,25,35-36H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate?
ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate has a molecular weight of 565.58 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate is sourced from PubChem (CID 141350352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).