amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate

C37H31Cl2N2O4+ — CID 159556244

IUPACamino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate
SMILESCC1=CC=C[C+](C)C1=C(c1ccc(Cc2ccccc2Cl)c(C(=O)ON)c1)c1ccc(Cc2ccccc2Cl)c(C(=O)ON)c1
InChIInChI=1S/C37H31Cl2N2O4/c1-22-8-7-9-23(2)34(22)35(28-16-14-24(30(20-28)36(42)44-40)18-26-10-3-5-12-32(26)38)29-17-15-25(31(21-29)37(43)45-41)19-27-11-4-6-13-33(27)39/h3-17,20-21H,18-19,40-41H2,1-2H3/q+1
InChIKeyYYNYXEQBXICCKQ-UHFFFAOYSA-N
MW638.57 g/mol
LogP8.15
Rot. Bonds8

About amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate

amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate (PubChem CID 159556244) has the molecular formula C37H31Cl2N2O4+ and a molecular weight of 638.57 g/mol. Its IUPAC name is amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate.

Molecular Properties

Compound Nameamino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate
PubChem CID159556244
Molecular FormulaC37H31Cl2N2O4+
Molecular Weight638.57 g/mol
Exact Mass637.17
IUPAC Nameamino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate
SMILESCC1=CC=C[C+](C)C1=C(c1ccc(Cc2ccccc2Cl)c(C(=O)ON)c1)c1ccc(Cc2ccccc2Cl)c(C(=O)ON)c1
InChIInChI=1S/C37H31Cl2N2O4/c1-22-8-7-9-23(2)34(22)35(28-16-14-24(30(20-28)36(42)44-40)18-26-10-3-5-12-32(26)38)29-17-15-25(31(21-29)37(43)45-41)19-27-11-4-6-13-33(27)39/h3-17,20-21H,18-19,40-41H2,1-2H3/q+1
InChIKeyYYNYXEQBXICCKQ-UHFFFAOYSA-N
XLogP8.15
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate with MolForge

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Related Compounds

Bms641
CID 22737393
5-[2-Carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid
CID 54500141
Methyl 4-[3-[2-(benzoyloxymethyl)-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate
CID 57704774
Fluoro 2,5-bis(2-chlorophenyl)-4-propanoylbenzoate
CID 142540900
4-O-ethyl 1-O-fluoro 2-(2-chlorophenyl)-5-naphthalen-1-ylbenzene-1,4-dicarboxylate
CID 142540923
Fluoro 2-(2-chlorophenyl)-5-phenyl-4-propanoylbenzoate
CID 142540940
2-[(3-Chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 158874533
3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid
CID 73254847
Dimethyl-4'-(4-butylphenyl)-6'-(4-chlorophenyl)-5'-phenyl-3'-(m-tolyl)-[1,1':2',1''-terphenyl]-4,4''-dicarboxylate
CID 86341890
bis-(2,4,6-triisopropylbenzoato-O,O')-dicopper(I,I) bis(dichlorobenzene)
CID 139181949
methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate
CID 166447995
Tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate
CID 16700330

Frequently Asked Questions

What is the IUPAC name of amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate?
The IUPAC name of amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate (CID 159556244) is amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate.
What is the SMILES notation for amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate?
The canonical SMILES for amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate is CC1=CC=C[C+](C)C1=C(c1ccc(Cc2ccccc2Cl)c(C(=O)ON)c1)c1ccc(Cc2ccccc2Cl)c(C(=O)ON)c1.
What is the InChIKey of amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate?
The InChIKey is YYNYXEQBXICCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2N2O4/c1-22-8-7-9-23(2)34(22)35(28-16-14-24(30(20-28)36(42)44-40)18-26-10-3-5-12-32(26)38)29-17-15-25(31(21-29)37(43)45-41)19-27-11-4-6-13-33(27)39/h3-17,20-21H,18-19,40-41H2,1-2H3/q+1.
What are the key properties of amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate?
amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate has a molecular weight of 638.57 g/mol, XLogP of 8.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 5-[[3-aminooxycarbonyl-4-[(2-chlorophenyl)methyl]phenyl]-(2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methyl]-2-[(2-chlorophenyl)methyl]benzoate is sourced from PubChem (CID 159556244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).