benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine

C58H54N5O9+ — CID 163492555

IUPACbenzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine
SMILESCOc1ccc(N(C(O)c2ccccc2)C(C(=O)CCc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1.Cc1ccc(N)cc1.O=Cc1cccc([N+](=O)[O-])c1.O=Cc1ccccc1.[H]/[C+]=N/c1ccccc1
InChIInChI=1S/C30H28N2O5.C7H5NO3.C7H9N.C7H6N.C7H6O/c1-37-27-18-16-25(17-19-27)31(30(34)23-11-6-3-7-12-23)29(24-13-8-14-26(21-24)32(35)36)28(33)20-15-22-9-4-2-5-10-22;9-5-6-2-1-3-7(4-6)8(10)11;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h2-14,16-19,21,29-30,34H,15,20H2,1H3;1-5H;2-5H,8H2,1H3;2*1-6H/q;;;+1;
InChIKeyCNXAQMLRTRWRFY-UHFFFAOYSA-N
MW965.10 g/mol
LogP12.42
Rot. Bonds15

About benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine

benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine (PubChem CID 163492555) has the molecular formula C58H54N5O9+ and a molecular weight of 965.10 g/mol. Its IUPAC name is benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine.

Molecular Properties

Compound Namebenzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine
PubChem CID163492555
Molecular FormulaC58H54N5O9+
Molecular Weight965.10 g/mol
Exact Mass964.39
IUPAC Namebenzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine
SMILESCOc1ccc(N(C(O)c2ccccc2)C(C(=O)CCc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1.Cc1ccc(N)cc1.O=Cc1cccc([N+](=O)[O-])c1.O=Cc1ccccc1.[H]/[C+]=N/c1ccccc1
InChIInChI=1S/C30H28N2O5.C7H5NO3.C7H9N.C7H6N.C7H6O/c1-37-27-18-16-25(17-19-27)31(30(34)23-11-6-3-7-12-23)29(24-13-8-14-26(21-24)32(35)36)28(33)20-15-22-9-4-2-5-10-22;9-5-6-2-1-3-7(4-6)8(10)11;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h2-14,16-19,21,29-30,34H,15,20H2,1H3;1-5H;2-5H,8H2,1H3;2*1-6H/q;;;+1;
InChIKeyCNXAQMLRTRWRFY-UHFFFAOYSA-N
XLogP12.42
TPSA208.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.10
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide
CID 166938873
(1R)-1-hydroxy-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 135044338
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821
3-(4-methoxyphenyl)-N-methyl-N-(3-nitrophenyl)propanamide
CID 75388561
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 2938328
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
CID 70633561
benzoic acid;3-nitrobenzaldehyde
CID 174639246

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine?
The IUPAC name of benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine (CID 163492555) is benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine.
What is the SMILES notation for benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine?
The canonical SMILES for benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine is COc1ccc(N(C(O)c2ccccc2)C(C(=O)CCc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1.Cc1ccc(N)cc1.O=Cc1cccc([N+](=O)[O-])c1.O=Cc1ccccc1.[H]/[C+]=N/c1ccccc1.
What is the InChIKey of benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine?
The InChIKey is CNXAQMLRTRWRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5.C7H5NO3.C7H9N.C7H6N.C7H6O/c1-37-27-18-16-25(17-19-27)31(30(34)23-11-6-3-7-12-23)29(24-13-8-14-26(21-24)32(35)36)28(33)20-15-22-9-4-2-5-10-22;9-5-6-2-1-3-7(4-6)8(10)11;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7/h2-14,16-19,21,29-30,34H,15,20H2,1H3;1-5H;2-5H,8H2,1H3;2*1-6H/q;;;+1;.
What are the key properties of benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine?
benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine has a molecular weight of 965.10 g/mol, XLogP of 12.42, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine is sourced from PubChem (CID 163492555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).