(E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid

C29H25NO2 — CID 10835875

IUPAC(E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccc(Cc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C29H25NO2/c31-27(32)18-17-26-29(24-15-13-22(14-16-24)20-21-8-3-1-4-9-21)28(23-10-5-2-6-11-23)25-12-7-19-30(25)26/h1-6,8-11,13-18H,7,12,19-20H2,(H,31,32)/b18-17+
InChIKeyWOBHTTGEXKWXCG-ISLYRVAYSA-N
MW419.52 g/mol
LogP6.46
Rot. Bonds6

About (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid

(E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid (PubChem CID 10835875) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
PubChem CID10835875
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name(E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccc(Cc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C29H25NO2/c31-27(32)18-17-26-29(24-15-13-22(14-16-24)20-21-8-3-1-4-9-21)28(23-10-5-2-6-11-23)25-12-7-19-30(25)26/h1-6,8-11,13-18H,7,12,19-20H2,(H,31,32)/b18-17+
InChIKeyWOBHTTGEXKWXCG-ISLYRVAYSA-N
XLogP6.46
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)prop-2-enoic acid
CID 67855991
(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10812881
(E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10434070
2-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)propanoic acid
CID 14855731
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(E)-3-(3-benzyl-5-chloro-2-phenylimidazol-4-yl)prop-2-enoic acid
CID 15099439
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)
CID 175840698
3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 2736144
(E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid
CID 116984372
2-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)acetic acid
CID 134097284

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid (CID 10835875) is (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1c(-c2ccc(Cc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2.
What is the InChIKey of (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The InChIKey is WOBHTTGEXKWXCG-ISLYRVAYSA-N. The full InChI is InChI=1S/C29H25NO2/c31-27(32)18-17-26-29(24-15-13-22(14-16-24)20-21-8-3-1-4-9-21)28(23-10-5-2-6-11-23)25-12-7-19-30(25)26/h1-6,8-11,13-18H,7,12,19-20H2,(H,31,32)/b18-17+.
What are the key properties of (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
(E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid has a molecular weight of 419.52 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10835875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).