[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate

C31H25NO5 — CID 101133166

IUPAC[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCc1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H25NO5/c1-22(30(33)28-9-5-6-10-29(28)32(35)36)31(34)37-21-25-15-13-23(14-16-25)11-12-24-17-19-27(20-18-24)26-7-3-2-4-8-26/h2-20,30,33H,1,21H2/b12-11+
InChIKeyDNDQPUIQWXKKIP-VAWYXSNFSA-N
MW491.54 g/mol
LogP6.77
Rot. Bonds9

About [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate

[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate (PubChem CID 101133166) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
PubChem CID101133166
Molecular FormulaC31H25NO5
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCc1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H25NO5/c1-22(30(33)28-9-5-6-10-29(28)32(35)36)31(34)37-21-25-15-13-23(14-16-25)11-12-24-17-19-27(20-18-24)26-7-3-2-4-8-26/h2-20,30,33H,1,21H2/b12-11+
InChIKeyDNDQPUIQWXKKIP-VAWYXSNFSA-N
XLogP6.77
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
CID 15524888
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
(4-phenylphenyl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486348
(4-phenylphenyl)methyl carbamate
CID 123751479
ethyl (Z,3S)-5-cyclohexyl-2-methylidene-3-(2-nitrophenyl)-4-phenylpent-4-enoate
CID 139094714

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate (CID 101133166) is [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OCc1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is DNDQPUIQWXKKIP-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H25NO5/c1-22(30(33)28-9-5-6-10-29(28)32(35)36)31(34)37-21-25-15-13-23(14-16-25)11-12-24-17-19-27(20-18-24)26-7-3-2-4-8-26/h2-20,30,33H,1,21H2/b12-11+.
What are the key properties of [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 491.54 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 101133166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).