methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate

C27H29NO3 — CID 162639839

IUPACmethyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc(OC)cc1
InChIInChI=1S/C27H29NO3/c1-26(2,22-16-18-23(30-4)19-17-22)27(3,25(29)31-5)28-24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-19H,1-5H3
InChIKeyUZDIGJIFWGRBEH-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.44
Rot. Bonds7

About methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate

methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate (PubChem CID 162639839) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate
PubChem CID162639839
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Namemethyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc(OC)cc1
InChIInChI=1S/C27H29NO3/c1-26(2,22-16-18-23(30-4)19-17-22)27(3,25(29)31-5)28-24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-19H,1-5H3
InChIKeyUZDIGJIFWGRBEH-UHFFFAOYSA-N
XLogP5.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 4189325
(S)-methyl 5-(4-(benzyloxy)phenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 59164837
(1R,3R)-1-(4-Methoxy-phenyl)-5-phenyl-6-oxa-4-aza-spiro[2.4]hept-4-en-7-one
CID 832360
[4-[(2S)-4-oxo-6-phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-2-yl]phenyl] acetate
CID 474681
(2S)-2-(3-methoxyphenyl)-6-phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-4-one
CID 474682
potassium (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3-phenylpropanoate
CID 127037387
[4-[(2R,3R)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate
CID 44461384
(4R)-4-(2-fluoroprop-2-enyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazol-5-one
CID 135015518
Methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate
CID 146170223
Tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 10718207
N-(p-methoxyphenylmethylene)-L-phenylalanine methyl ester
CID 11483361
2-Phenyl-4-(4-benzyloxybenzyl)-5-oxazolinone
CID 12854277

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate?
The IUPAC name of methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate (CID 162639839) is methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate?
The canonical SMILES for methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate is COC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate?
The InChIKey is UZDIGJIFWGRBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-26(2,22-16-18-23(30-4)19-17-22)27(3,25(29)31-5)28-24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-19H,1-5H3.
What are the key properties of methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate?
methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate has a molecular weight of 415.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate is sourced from PubChem (CID 162639839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).