4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium

C31H30NO2U- — CID 161145857

IUPAC4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium
SMILESCCOC(=O)/C=C/c1ccc(Cc2cc[c-]cc2)cc1.Nc1ccc(Cc2ccccc2)cc1.[U]
InChIInChI=1S/C18H17O2.C13H13N.U/c1-2-20-18(19)13-12-15-8-10-17(11-9-15)14-16-6-4-3-5-7-16;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h4-13H,2,14H2,1H3;1-9H,10,14H2;/q-1;;/b13-12+;;
InChIKeyPLJYKBLUHDBIOI-HPAIREQNSA-N
MW686.62 g/mol
LogP6.51
Rot. Bonds7

About 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium

4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium (PubChem CID 161145857) has the molecular formula C31H30NO2U- and a molecular weight of 686.62 g/mol. Its IUPAC name is 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium.

Molecular Properties

Compound Name4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium
PubChem CID161145857
Molecular FormulaC31H30NO2U-
Molecular Weight686.62 g/mol
Exact Mass686.28
IUPAC Name4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium
SMILESCCOC(=O)/C=C/c1ccc(Cc2cc[c-]cc2)cc1.Nc1ccc(Cc2ccccc2)cc1.[U]
InChIInChI=1S/C18H17O2.C13H13N.U/c1-2-20-18(19)13-12-15-8-10-17(11-9-15)14-16-6-4-3-5-7-16;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h4-13H,2,14H2,1H3;1-9H,10,14H2;/q-1;;/b13-12+;;
InChIKeyPLJYKBLUHDBIOI-HPAIREQNSA-N
XLogP6.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
propyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 158296858
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
CID 140968194
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172

Frequently Asked Questions

What is the IUPAC name of 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium?
The IUPAC name of 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium (CID 161145857) is 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium.
What is the SMILES notation for 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium?
The canonical SMILES for 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium is CCOC(=O)/C=C/c1ccc(Cc2cc[c-]cc2)cc1.Nc1ccc(Cc2ccccc2)cc1.[U].
What is the InChIKey of 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium?
The InChIKey is PLJYKBLUHDBIOI-HPAIREQNSA-N. The full InChI is InChI=1S/C18H17O2.C13H13N.U/c1-2-20-18(19)13-12-15-8-10-17(11-9-15)14-16-6-4-3-5-7-16;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h4-13H,2,14H2,1H3;1-9H,10,14H2;/q-1;;/b13-12+;;.
What are the key properties of 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium?
4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium has a molecular weight of 686.62 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium is sourced from PubChem (CID 161145857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).