methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate

C31H26ClNO2 — CID 155931632

IUPACmethyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1cccc(Cl)c1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO2/c1-22(31(34)35-2)28(26-19-12-20-27(32)21-26)30(25-17-10-5-11-18-25)33-29(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-21,28,30H,1H2,2H3/t28-,30-/m0/s1
InChIKeySYYMADWCTUXHFV-JDXGNMNLSA-N
MW480.01 g/mol
LogP7.43
Rot. Bonds8

About methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate

methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate (PubChem CID 155931632) has the molecular formula C31H26ClNO2 and a molecular weight of 480.01 g/mol. Its IUPAC name is methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate
PubChem CID155931632
Molecular FormulaC31H26ClNO2
Molecular Weight480.01 g/mol
Exact Mass479.17
IUPAC Namemethyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1cccc(Cl)c1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO2/c1-22(31(34)35-2)28(26-19-12-20-27(32)21-26)30(25-17-10-5-11-18-25)33-29(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-21,28,30H,1H2,2H3/t28-,30-/m0/s1
InChIKeySYYMADWCTUXHFV-JDXGNMNLSA-N
XLogP7.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate
CID 155931347
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate
CID 102338654
methyl (3R,4R)-4-(benzhydrylideneamino)-4-(3-chlorophenyl)-2-methylidene-3-phenylbutanoate
CID 102338655
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-4-(3-methylphenyl)-3-phenylbutanoate
CID 155931345
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate
CID 155931346
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-4-(2-methylphenyl)-3-phenylbutanoate
CID 155931348
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate
CID 155931631
Methyl 3-(4-chlorophenyl)-3-((diphenylmethylene)amino)propanoate
CID 164888030
Ethyl 2-(benzhydrylideneamino)-3,3-bis(3-chlorophenyl)propanoate
CID 152173435
methyl 2-[(2R,3R)-5-(2-chlorophenyl)-2-(4-methylphenyl)-3,4-dihydro-2H-pyrrol-3-yl]prop-2-enoate
CID 164172583
Ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate
CID 166517433
Methyl 2-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate
CID 9976904

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate?
The IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate (CID 155931632) is methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate.
What is the SMILES notation for methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate?
The canonical SMILES for methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate is C=C(C(=O)OC)[C@@H](c1cccc(Cl)c1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate?
The InChIKey is SYYMADWCTUXHFV-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H26ClNO2/c1-22(31(34)35-2)28(26-19-12-20-27(32)21-26)30(25-17-10-5-11-18-25)33-29(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-21,28,30H,1H2,2H3/t28-,30-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate?
methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate has a molecular weight of 480.01 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate is sourced from PubChem (CID 155931632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).