[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate

C47H42N2O8 — CID 23777710

IUPAC[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C47H42N2O8/c1-2-55-42(51)30-41-44(57-47(54)38-21-12-11-20-37(38)32-15-5-3-6-16-32)43(48-45(52)35-23-22-31-14-9-10-19-34(31)28-35)39-29-36(56-27-13-26-50)24-25-40(39)49(41)46(53)33-17-7-4-8-18-33/h3-12,14-25,28-29,41,43-44,50H,2,13,26-27,30H2,1H3,(H,48,52)/t41-,43-,44-/m0/s1
InChIKeyHDTGBTNGAAFUIG-CVCSESMASA-N
MW762.86 g/mol
LogP7.95
Rot. Bonds13

About [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate

[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate (PubChem CID 23777710) has the molecular formula C47H42N2O8 and a molecular weight of 762.86 g/mol. Its IUPAC name is [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
PubChem CID23777710
Molecular FormulaC47H42N2O8
Molecular Weight762.86 g/mol
Exact Mass762.29
IUPAC Name[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C47H42N2O8/c1-2-55-42(51)30-41-44(57-47(54)38-21-12-11-20-37(38)32-15-5-3-6-16-32)43(48-45(52)35-23-22-31-14-9-10-19-34(31)28-35)39-29-36(56-27-13-26-50)24-25-40(39)49(41)46(53)33-17-7-4-8-18-33/h3-12,14-25,28-29,41,43-44,50H,2,13,26-27,30H2,1H3,(H,48,52)/t41-,43-,44-/m0/s1
InChIKeyHDTGBTNGAAFUIG-CVCSESMASA-N
XLogP7.95
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate?
The IUPAC name of [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate (CID 23777710) is [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate.
What is the SMILES notation for [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate?
The canonical SMILES for [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate is CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate?
The InChIKey is HDTGBTNGAAFUIG-CVCSESMASA-N. The full InChI is InChI=1S/C47H42N2O8/c1-2-55-42(51)30-41-44(57-47(54)38-21-12-11-20-37(38)32-15-5-3-6-16-32)43(48-45(52)35-23-22-31-14-9-10-19-34(31)28-35)39-29-36(56-27-13-26-50)24-25-40(39)49(41)46(53)33-17-7-4-8-18-33/h3-12,14-25,28-29,41,43-44,50H,2,13,26-27,30H2,1H3,(H,48,52)/t41-,43-,44-/m0/s1.
What are the key properties of [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate?
[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate has a molecular weight of 762.86 g/mol, XLogP of 7.95, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate is sourced from PubChem (CID 23777710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).