(E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide

C46H41NO4 — CID 158415863

IUPAC(E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide
SMILESC(=C/c1ccccc1)\c1ccccc1.O=C(NO)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1.O=C(O)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C16H15NO2.C16H14O2.C14H12/c18-16(17-19)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;17-16(18)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10,13-15,19H,(H,17,18);1-10,13-15H,(H,17,18);1-12H/b;;12-11+/t2*13-,14-;/m00./s1
InChIKeyGZWQKYMOCHIHNP-WCMKXWJPSA-N
MW671.84 g/mol
LogP9.81
Rot. Bonds8

About (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide

(E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide (PubChem CID 158415863) has the molecular formula C46H41NO4 and a molecular weight of 671.84 g/mol. Its IUPAC name is (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide
PubChem CID158415863
Molecular FormulaC46H41NO4
Molecular Weight671.84 g/mol
Exact Mass671.30
IUPAC Name(E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide
SMILESC(=C/c1ccccc1)\c1ccccc1.O=C(NO)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1.O=C(O)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C16H15NO2.C16H14O2.C14H12/c18-16(17-19)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;17-16(18)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10,13-15,19H,(H,17,18);1-10,13-15H,(H,17,18);1-12H/b;;12-11+/t2*13-,14-;/m00./s1
InChIKeyGZWQKYMOCHIHNP-WCMKXWJPSA-N
XLogP9.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide (CID 158415863) is (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide is C(=C/c1ccccc1)\c1ccccc1.O=C(NO)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1.O=C(O)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide?
The InChIKey is GZWQKYMOCHIHNP-WCMKXWJPSA-N. The full InChI is InChI=1S/C16H15NO2.C16H14O2.C14H12/c18-16(17-19)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;17-16(18)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10,13-15,19H,(H,17,18);1-10,13-15H,(H,17,18);1-12H/b;;12-11+/t2*13-,14-;/m00./s1.
What are the key properties of (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide?
(E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide has a molecular weight of 671.84 g/mol, XLogP of 9.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-stilbene;trans-(2S,3S)-2,3-diphenylcyclopropane-1-carboxylic acid;trans-(2S,3S)-N-hydroxy-2,3-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 158415863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).