methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate

C26H25ClN2O4 — CID 143291453

IUPACmethyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
SMILESCNc1ccccc1/C(C=O)=C\c1ccc(Oc2ccc(CC(N)C(=O)OC)cc2)cc1Cl
InChIInChI=1S/C26H25ClN2O4/c1-29-25-6-4-3-5-22(25)19(16-30)14-18-9-12-21(15-23(18)27)33-20-10-7-17(8-11-20)13-24(28)26(31)32-2/h3-12,14-16,24,29H,13,28H2,1-2H3/b19-14-
InChIKeyOSCMKPPRXQCDEK-RGEXLXHISA-N
MW464.95 g/mol
LogP4.96
Rot. Bonds9

About methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate

methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate (PubChem CID 143291453) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
PubChem CID143291453
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Namemethyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
SMILESCNc1ccccc1/C(C=O)=C\c1ccc(Oc2ccc(CC(N)C(=O)OC)cc2)cc1Cl
InChIInChI=1S/C26H25ClN2O4/c1-29-25-6-4-3-5-22(25)19(16-30)14-18-9-12-21(15-23(18)27)33-20-10-7-17(8-11-20)13-24(28)26(31)32-2/h3-12,14-16,24,29H,13,28H2,1-2H3/b19-14-
InChIKeyOSCMKPPRXQCDEK-RGEXLXHISA-N
XLogP4.96
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 25217533
methyl (2S)-2-amino-3-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]propanoate
CID 66719771
methyl 2-amino-3-(4-pyridin-3-yloxyphenyl)propanoate
CID 24730209
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
2-chloro-4-(4-ethylphenoxy)benzaldehyde
CID 114064170
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate (CID 143291453) is methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate is CNc1ccccc1/C(C=O)=C\c1ccc(Oc2ccc(CC(N)C(=O)OC)cc2)cc1Cl.
What is the InChIKey of methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate?
The InChIKey is OSCMKPPRXQCDEK-RGEXLXHISA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-29-25-6-4-3-5-22(25)19(16-30)14-18-9-12-21(15-23(18)27)33-20-10-7-17(8-11-20)13-24(28)26(31)32-2/h3-12,14-16,24,29H,13,28H2,1-2H3/b19-14-.
What are the key properties of methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate?
methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate has a molecular weight of 464.95 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 143291453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).