methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate

C28H24N2O5 — CID 46541035

IUPACmethyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(NC(=O)C4CCCO4)c3)c2)c1
InChIInChI=1S/C28H24N2O5/c1-34-28(33)22-9-2-6-19(16-22)13-14-20-7-3-10-23(17-20)29-26(31)21-8-4-11-24(18-21)30-27(32)25-12-5-15-35-25/h2-4,6-11,16-18,25H,5,12,15H2,1H3,(H,29,31)(H,30,32)
InChIKeySIVZMOUNSNXEKY-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.24
Rot. Bonds5

About methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate (PubChem CID 46541035) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
PubChem CID46541035
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Namemethyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(NC(=O)C4CCCO4)c3)c2)c1
InChIInChI=1S/C28H24N2O5/c1-34-28(33)22-9-2-6-19(16-22)13-14-20-7-3-10-23(17-20)29-26(31)21-8-4-11-24(18-21)30-27(32)25-12-5-15-35-25/h2-4,6-11,16-18,25H,5,12,15H2,1H3,(H,29,31)(H,30,32)
InChIKeySIVZMOUNSNXEKY-UHFFFAOYSA-N
XLogP4.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

N-[3-[(3-ethynylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42884379
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
methyl 2,4-difluoro-5-[[3-(oxolane-2-carbonylamino)benzoyl]amino]benzoate
CID 42944601
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate
CID 97011530
(2S)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 32800947
(2R)-N-[3-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 32979083
3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
CID 2231825
N-[3-(3-aminoprop-1-ynyl)phenyl]oxolane-2-carboxamide
CID 60803928
N-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46635100

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate (CID 46541035) is methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(NC(=O)C4CCCO4)c3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is SIVZMOUNSNXEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-34-28(33)22-9-2-6-19(16-22)13-14-20-7-3-10-23(17-20)29-26(31)21-8-4-11-24(18-21)30-27(32)25-12-5-15-35-25/h2-4,6-11,16-18,25H,5,12,15H2,1H3,(H,29,31)(H,30,32).
What are the key properties of methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 468.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 46541035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).