ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate

C26H27NO5 — CID 142258837

IUPACethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(O)c(C(C)c3cccc4ccccc34)c2)CC1C(=O)NO
InChIInChI=1S/C26H27NO5/c1-3-32-25(30)26(15-22(26)24(29)27-31)14-17-11-12-23(28)21(13-17)16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,22,28,31H,3,14-15H2,1-2H3,(H,27,29)/t16?,22?,26-/m0/s1
InChIKeyDHKCVDFDWSLRML-QXJVASPBSA-N
MW433.50 g/mol
LogP4.31
Rot. Bonds7

About ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate

ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 142258837) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID142258837
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nameethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(O)c(C(C)c3cccc4ccccc34)c2)CC1C(=O)NO
InChIInChI=1S/C26H27NO5/c1-3-32-25(30)26(15-22(26)24(29)27-31)14-17-11-12-23(28)21(13-17)16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,22,28,31H,3,14-15H2,1-2H3,(H,27,29)/t16?,22?,26-/m0/s1
InChIKeyDHKCVDFDWSLRML-QXJVASPBSA-N
XLogP4.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate (CID 142258837) is ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(O)c(C(C)c3cccc4ccccc34)c2)CC1C(=O)NO.
What is the InChIKey of ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is DHKCVDFDWSLRML-QXJVASPBSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-32-25(30)26(15-22(26)24(29)27-31)14-17-11-12-23(28)21(13-17)16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,22,28,31H,3,14-15H2,1-2H3,(H,27,29)/t16?,22?,26-/m0/s1.
What are the key properties of ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate?
ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142258837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).