[4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C27H24N2O3 — CID 118554212

IUPAC[4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESNc1ccc(C(Cc2ccc(OC(=O)/C=C/c3ccco3)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C27H24N2O3/c28-22-9-5-20(6-10-22)26(21-7-11-23(29)12-8-21)18-19-3-13-25(14-4-19)32-27(30)16-15-24-2-1-17-31-24/h1-17,26H,18,28-29H2/b16-15+
InChIKeyZKGNXPGHCXAZJO-FOCLMDBBSA-N
MW424.50 g/mol
LogP5.44
Rot. Bonds7

About [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 118554212) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID118554212
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name[4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESNc1ccc(C(Cc2ccc(OC(=O)/C=C/c3ccco3)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C27H24N2O3/c28-22-9-5-20(6-10-22)26(21-7-11-23(29)12-8-21)18-19-3-13-25(14-4-19)32-27(30)16-15-24-2-1-17-31-24/h1-17,26H,18,28-29H2/b16-15+
InChIKeyZKGNXPGHCXAZJO-FOCLMDBBSA-N
XLogP5.44
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3-(furan-2-yl)prop-2-enoyloxy]propanoic acid
CID 165357082
(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 7005052
(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 21272949
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852434
[4-(4-fluorobenzoyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7931115
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2859153
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
(2-benzylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 2397583
(2-bromo-4-propan-2-ylphenyl) 3-(furan-2-yl)prop-2-enoate
CID 3310676
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 118554212) is [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is Nc1ccc(C(Cc2ccc(OC(=O)/C=C/c3ccco3)cc2)c2ccc(N)cc2)cc1.
What is the InChIKey of [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is ZKGNXPGHCXAZJO-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H24N2O3/c28-22-9-5-20(6-10-22)26(21-7-11-23(29)12-8-21)18-19-3-13-25(14-4-19)32-27(30)16-15-24-2-1-17-31-24/h1-17,26H,18,28-29H2/b16-15+.
What are the key properties of [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 424.50 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 118554212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).