acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate

C60H55F6N3O16 — CID 91489789

IUPACacetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate
SMILESC#C.CO.COC(=O)C(F)(F)CNC(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)C(F)(F)CNC(=O)c1ccc(C=O)cc1.O=C(NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17F2NO4.C18H15F2NO4.C12H11F2NO4.C8H6O3.C2H2.CH4O/c1-25-17(23)19(20,21)11-22-18(24)26-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;19-18(20,16(22)23)10-21-17(24)25-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-19-11(18)12(13,14)7-15-10(17)9-4-2-8(6-16)3-5-9;9-5-6-1-3-7(4-2-6)8(10)11;2*1-2/h2-9,16H,10-11H2,1H3,(H,22,24);1-8,15H,9-10H2,(H,21,24)(H,22,23);2-6H,7H2,1H3,(H,15,17);1-5H,(H,10,11);1-2H;2H,1H3
InChIKeyRHXSEOFVANVMNP-UHFFFAOYSA-N
MW1188.09 g/mol
LogP8.67
Rot. Bonds17

About acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate

acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate (PubChem CID 91489789) has the molecular formula C60H55F6N3O16 and a molecular weight of 1188.09 g/mol. Its IUPAC name is acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameacetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate
PubChem CID91489789
Molecular FormulaC60H55F6N3O16
Molecular Weight1188.09 g/mol
Exact Mass1187.35
IUPAC Nameacetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate
SMILESC#C.CO.COC(=O)C(F)(F)CNC(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)C(F)(F)CNC(=O)c1ccc(C=O)cc1.O=C(NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17F2NO4.C18H15F2NO4.C12H11F2NO4.C8H6O3.C2H2.CH4O/c1-25-17(23)19(20,21)11-22-18(24)26-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;19-18(20,16(22)23)10-21-17(24)25-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-19-11(18)12(13,14)7-15-10(17)9-4-2-8(6-16)3-5-9;9-5-6-1-3-7(4-2-6)8(10)11;2*1-2/h2-9,16H,10-11H2,1H3,(H,22,24);1-8,15H,9-10H2,(H,21,24)(H,22,23);2-6H,7H2,1H3,(H,15,17);1-5H,(H,10,11);1-2H;2H,1H3
InChIKeyRHXSEOFVANVMNP-UHFFFAOYSA-N
XLogP8.67
TPSA287.33 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001188.09
LogP ≤ 58.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate with MolForge

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate
CID 90823965
acetylene;but-2-yne;3-[[4-[[deuteriocarbamoyl(methyl)amino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid;deuterioimino(oxo)methane;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanamine;methane;methanol;methyl 3-[[4-[[deuteriocarbamoyl(methyl)amino]methyl]benzoyl]amino]-2,2-difluoropropanoate;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 2,2-difluoro-3-[[4-(methylaminomethyl)benzoyl]amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate;prop-1-yne
CID 157945326
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzoic acid
CID 159041409
9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate
CID 71521523
3-({4-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]phenyl}formamido)-2,2-difluoropropanoic acid
CID 165459487
4-{[3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2,2-difluoropropanamido]methyl}benzoic acid
CID 165543950
4-{2-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]phenyl}benzoic acid
CID 21999241
3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid
CID 58672728
4-{4-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]phenyl}benzoic acid
CID 67187482
(2S,3R)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-2-[4-(4-hydroxymethyl-phenylethynyl)-benzoylamino]-butyric acid methyl ester
CID 68481196
4-[4-(aminomethyl)phenyl]benzoic acid;4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid
CID 69774938
methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate
CID 70868575

Frequently Asked Questions

What is the IUPAC name of acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate?
The IUPAC name of acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate (CID 91489789) is acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate.
What is the SMILES notation for acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate?
The canonical SMILES for acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate is C#C.CO.COC(=O)C(F)(F)CNC(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)C(F)(F)CNC(=O)c1ccc(C=O)cc1.O=C(NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate?
The InChIKey is RHXSEOFVANVMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4.C18H15F2NO4.C12H11F2NO4.C8H6O3.C2H2.CH4O/c1-25-17(23)19(20,21)11-22-18(24)26-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;19-18(20,16(22)23)10-21-17(24)25-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-19-11(18)12(13,14)7-15-10(17)9-4-2-8(6-16)3-5-9;9-5-6-1-3-7(4-2-6)8(10)11;2*1-2/h2-9,16H,10-11H2,1H3,(H,22,24);1-8,15H,9-10H2,(H,21,24)(H,22,23);2-6H,7H2,1H3,(H,15,17);1-5H,(H,10,11);1-2H;2H,1H3.
What are the key properties of acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate?
acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate has a molecular weight of 1188.09 g/mol, XLogP of 8.67, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate is sourced from PubChem (CID 91489789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).